For BMRB entry 17615: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.474 -0.114 RESID 98 (A): CA 52.640 52.640 52.047 0.593 RESID 98 (A): CB 19.420 19.420 19.790 -0.370 RESID 99 (M): HA 4.560 4.560 4.248 0.312 RESID 99 (M): CA 55.230 55.230 56.270 -1.040 RESID 99 (M): CB 33.160 33.160 32.707 0.453 RESID 100 (G): N 110.830 110.830 108.686 2.144 RESID 100 (G): CA 44.610 44.610 44.002 0.608 RESID 100 (G): H 8.390 8.390 7.888 0.502 RESID 101 (P): HA 4.410 4.410 4.551 -0.141 RESID 101 (P): CA 63.430 63.430 62.468 0.962 RESID 101 (P): CB 32.210 32.210 32.711 -0.501 RESID 102 (K): N 120.350 120.350 121.998 -1.648 RESID 102 (K): HA 4.320 4.320 4.128 0.192 RESID 102 (K): CA 56.260 56.260 57.960 -1.700 RESID 102 (K): CB 33.000 33.000 32.776 0.224 RESID 102 (K): H 8.420 8.420 8.646 -0.226 RESID 103 (D): N 120.730 120.730 116.197 4.533 RESID 103 (D): HA 4.590 4.590 4.746 -0.156 RESID 103 (D): CA 54.550 54.550 52.781 1.769 RESID 103 (D): CB 41.310 41.310 41.464 -0.154 RESID 103 (D): H 8.190 8.190 7.615 0.575 RESID 104 (I): N 120.470 120.470 118.112 2.358 RESID 104 (I): HA 4.170 4.170 3.907 0.263 RESID 104 (I): CA 60.950 60.950 62.910 -1.960 RESID 104 (I): CB 38.840 38.840 38.237 0.603 RESID 104 (I): H 7.970 7.970 8.040 -0.070 RESID 105 (V): N 124.660 124.660 119.001 5.659 RESID 105 (V): HA 4.090 4.090 4.121 -0.031 RESID 105 (V): CA 61.970 61.970 61.480 0.490 RESID 105 (V): CB 32.920 32.920 33.619 -0.699 RESID 105 (V): H 8.170 8.170 7.554 0.616 RESID 106 (D): N 126.470 126.470 127.195 -0.725 RESID 106 (D): HA 4.870 4.870 5.021 -0.151 RESID 106 (D): CA 52.030 52.030 51.483 0.547 RESID 106 (D): CB 41.590 41.590 41.827 -0.237 RESID 106 (D): H 8.480 8.480 8.584 -0.104 RESID 107 (P): HA 4.410 4.410 4.408 0.002 RESID 107 (P): CA 63.780 63.780 62.619 1.161 RESID 107 (P): CB 32.180 32.180 30.252 1.928 RESID 108 (A): N 122.170 122.170 124.003 -1.833 RESID 108 (A): HA 4.320 4.320 4.091 0.229 RESID 108 (A): CA 52.370 52.370 53.219 -0.850 RESID 108 (A): CB 19.330 19.330 19.154 0.176 RESID 108 (A): H 8.410 8.410 8.249 0.161 RESID 109 (T): N 117.030 117.030 116.981 0.049 RESID 109 (T): HA 4.270 4.270 4.113 0.157 RESID 109 (T): CA 60.620 60.620 61.794 -1.174 RESID 109 (T): CB 70.150 70.150 68.750 1.400 RESID 109 (T): H 7.750 7.750 8.049 -0.299 RESID 110 (P): HA 4.450 4.450 4.226 0.224 RESID 110 (P): CA 62.100 62.100 62.550 -0.450 RESID 110 (P): CB 31.430 31.430 32.259 -0.829 RESID 111 (Y): N 123.250 123.250 122.664 0.586 RESID 111 (Y): HA 4.770 4.770 4.519 0.251 RESID 111 (Y): CA 55.620 55.620 56.305 -0.685 RESID 111 (Y): CB 39.240 39.240 37.582 1.658 RESID 111 (Y): H 9.110 9.110 8.382 0.728 RESID 112 (P): HA 4.130 4.130 4.324 -0.194 RESID 112 (P): CA 64.710 64.710 63.660 1.050 RESID 112 (P): CB 31.530 31.530 31.448 0.082 RESID 113 (G): N 114.380 114.380 114.573 -0.193 RESID 113 (G): CA 44.930 44.930 44.975 -0.045 RESID 113 (G): H 9.260 9.260 8.412 0.848 RESID 114 (D): N 122.360 122.360 122.680 -0.320 RESID 114 (D): HA 4.710 4.710 4.787 -0.076 RESID 114 (D): CA 55.410 55.410 54.615 0.795 RESID 114 (D): CB 41.600 41.600 41.827 -0.227 RESID 114 (D): H 8.760 8.760 7.938 0.822 RESID 115 (K): N 120.640 120.640 119.556 1.084 RESID 115 (K): HA 4.990 4.990 4.708 0.282 RESID 115 (K): CA 56.370 56.370 56.331 0.039 RESID 115 (K): CB 33.540 33.540 33.402 0.138 RESID 115 (K): H 8.490 8.490 8.404 0.086 RESID 116 (V): N 116.490 116.490 118.285 -1.795 RESID 116 (V): HA 5.240 5.240 4.593 0.647 RESID 116 (V): CA 58.300 58.300 59.718 -1.417 RESID 116 (V): CB 36.040 36.040 35.131 0.909 RESID 116 (V): H 9.170 9.170 8.895 0.275 RESID 117 (I): N 118.710 118.710 123.498 -4.788 RESID 117 (I): HA 5.130 5.130 4.929 0.201 RESID 117 (I): CA 57.800 57.800 58.607 -0.807 RESID 117 (I): CB 42.470 42.470 42.201 0.269 RESID 117 (I): H 9.200 9.200 8.724 0.476 RESID 118 (I): N 128.230 128.230 127.739 0.491 RESID 118 (I): HA 4.620 4.620 4.442 0.178 RESID 118 (I): CA 62.150 62.150 61.721 0.429 RESID 118 (I): CB 37.210 37.210 38.877 -1.667 RESID 118 (I): H 8.450 8.450 8.159 0.291 RESID 119 (T): N 120.310 120.310 116.609 3.701 RESID 119 (T): HA 4.530 4.530 4.582 -0.052 RESID 119 (T): CA 62.520 62.520 61.835 0.685 RESID 119 (T): CB 69.070 69.070 69.888 -0.817 RESID 119 (T): H 9.300 9.300 8.599 0.701 RESID 120 (E): N 119.290 119.290 121.002 -1.712 RESID 120 (E): HA 4.750 4.750 4.577 0.173 RESID 120 (E): CA 55.440 55.440 55.717 -0.277 RESID 120 (E): CB 34.540 34.540 33.292 1.248 RESID 120 (E): H 7.550 7.550 7.505 0.045 RESID 121 (G): N 107.370 107.370 107.916 -0.546 RESID 121 (G): CA 44.720 44.720 44.599 0.121 RESID 121 (G): H 8.720 8.720 8.255 0.465 RESID 122 (A): N 124.040 124.040 123.009 1.031 RESID 122 (A): HA 3.870 3.870 4.124 -0.254 RESID 122 (A): CA 54.750 54.750 53.776 0.974 RESID 122 (A): CB 18.390 18.390 18.605 -0.215 RESID 122 (A): H 8.710 8.710 8.375 0.335 RESID 123 (F): N 114.380 114.380 117.155 -2.775 RESID 123 (F): HA 4.470 4.470 4.094 0.376 RESID 123 (F): CA 56.270 56.270 56.925 -0.655 RESID 123 (F): CB 37.990 37.990 38.418 -0.428 RESID 123 (F): H 9.010 9.010 7.663 1.347 RESID 124 (E): N 119.730 119.730 120.525 -0.795 RESID 124 (E): HA 3.440 3.440 4.102 -0.662 RESID 124 (E): CA 58.910 58.910 57.979 0.931 RESID 124 (E): CB 29.120 29.120 30.020 -0.900 RESID 124 (E): H 7.230 7.230 7.735 -0.505 RESID 125 (G): N 114.210 114.210 114.511 -0.301 RESID 125 (G): CA 45.120 45.120 45.094 0.026 RESID 125 (G): H 8.970 8.970 8.605 0.365 RESID 126 (F): N 120.870 120.870 121.054 -0.184 RESID 126 (F): HA 4.620 4.620 4.730 -0.110 RESID 126 (F): CA 58.620 58.620 57.040 1.580 RESID 126 (F): CB 38.960 38.960 40.699 -1.739 RESID 126 (F): H 8.520 8.520 7.879 0.641 RESID 127 (Q): N 119.760 119.760 121.172 -1.412 RESID 127 (Q): HA 5.190 5.190 5.379 -0.189 RESID 127 (Q): CA 55.020 55.020 55.111 -0.091 RESID 127 (Q): CB 30.390 30.390 31.110 -0.720 RESID 127 (Q): H 8.680 8.680 8.747 -0.067 RESID 128 (A): N 123.160 123.160 123.523 -0.363 RESID 128 (A): HA 5.010 5.010 5.505 -0.495 RESID 128 (A): CA 50.570 50.570 49.713 0.857 RESID 128 (A): CB 25.070 25.070 22.943 2.127 RESID 128 (A): H 8.970 8.970 8.951 0.019 RESID 129 (I): N 118.580 118.580 118.732 -0.152 RESID 129 (I): HA 4.890 4.890 4.954 -0.064 RESID 129 (I): CA 58.850 58.850 57.518 1.332 RESID 129 (I): CB 40.780 40.780 39.978 0.802 RESID 129 (I): H 8.350 8.350 7.906 0.444 RESID 130 (F): N 127.460 127.460 127.591 -0.131 RESID 130 (F): HA 4.310 4.310 4.592 -0.282 RESID 130 (F): CA 58.530 58.530 59.208 -0.678 RESID 130 (F): CB 39.280 39.280 37.774 1.506 RESID 130 (F): H 9.100 9.100 8.281 0.819 RESID 131 (T): N 120.740 120.740 117.174 3.566 RESID 131 (T): HA 4.510 4.510 4.238 0.272 RESID 131 (T): CA 63.180 63.180 63.504 -0.324 RESID 131 (T): CB 69.170 69.170 69.810 -0.640 RESID 131 (T): H 7.860 7.860 8.867 -1.007 RESID 132 (E): N 116.170 116.170 119.857 -3.687 RESID 132 (E): HA 4.570 4.570 4.569 0.001 RESID 132 (E): CA 54.720 54.720 55.887 -1.167 RESID 132 (E): CB 29.420 29.420 31.542 -2.122 RESID 132 (E): H 6.760 6.760 7.688 -0.928 RESID 133 (P): HA 4.780 4.780 4.691 0.089 RESID 133 (P): CA 63.560 63.560 62.711 0.850 RESID 133 (P): CB 32.690 32.690 32.545 0.145 RESID 134 (D): N 123.840 123.840 122.261 1.579 RESID 134 (D): HA 4.900 4.900 4.414 0.486 RESID 134 (D): CA 52.270 52.270 54.826 -2.556 RESID 134 (D): CB 41.480 41.480 41.298 0.182 RESID 134 (D): H 8.650 8.650 8.537 0.113 RESID 135 (G): N 108.760 108.760 107.392 1.368 RESID 135 (G): CA 44.790 44.790 45.156 -0.366 RESID 135 (G): H 8.100 8.100 7.473 0.627 RESID 136 (E): N 117.700 117.700 118.243 -0.543 RESID 136 (E): HA 4.210 4.210 4.231 -0.021 RESID 136 (E): CA 58.100 58.100 58.317 -0.217 RESID 136 (E): CB 30.390 30.390 29.823 0.567 RESID 136 (E): H 8.470 8.470 8.638 -0.168 RESID 137 (A): N 119.360 119.360 121.746 -2.386 RESID 137 (A): HA 4.680 4.680 4.211 0.469 RESID 137 (A): CA 52.070 52.070 53.920 -1.850 RESID 137 (A): CB 21.170 21.170 19.340 1.830 RESID 137 (A): H 8.730 8.730 7.991 0.739 RESID 138 (R): N 117.660 117.660 116.795 0.865 RESID 138 (R): HA 5.110 5.110 4.593 0.517 RESID 138 (R): CA 55.070 55.070 55.236 -0.166 RESID 138 (R): CB 34.990 34.990 33.562 1.428 RESID 138 (R): H 7.050 7.050 8.094 -1.044 RESID 139 (S): N 115.710 115.710 115.760 -0.050 RESID 139 (S): HA 4.870 4.870 4.998 -0.128 RESID 139 (S): CA 59.150 59.150 57.199 1.951 RESID 139 (S): CB 67.990 67.990 67.298 0.692 RESID 139 (S): H 9.380 9.380 8.626 0.754 RESID 140 (M): N 120.590 120.590 121.236 -0.646 RESID 140 (M): HA 4.870 4.870 4.453 0.417 RESID 140 (M): CA 53.450 53.450 54.990 -1.540 RESID 140 (M): CB 30.700 30.700 33.262 -2.562 RESID 140 (M): H 9.140 9.140 8.772 0.368 RESID 141 (L): N 127.060 127.060 123.954 3.106 RESID 141 (L): HA 4.990 4.990 4.855 0.135 RESID 141 (L): CA 52.270 52.270 53.331 -1.061 RESID 141 (L): CB 44.210 44.210 44.926 -0.716 RESID 141 (L): H 8.930 8.930 8.296 0.634 RESID 142 (L): N 122.560 122.560 122.537 0.023 RESID 142 (L): HA 4.900 4.900 4.847 0.053 RESID 142 (L): CA 53.650 53.650 53.525 0.125 RESID 142 (L): CB 43.880 43.880 44.248 -0.368 RESID 142 (L): H 9.150 9.150 8.063 1.087 RESID 143 (L): N 129.210 129.210 127.166 2.044 RESID 143 (L): HA 4.550 4.550 4.614 -0.064 RESID 143 (L): CA 55.150 55.150 53.349 1.801 RESID 143 (L): CB 44.330 44.330 42.163 2.167 RESID 143 (L): H 9.250 9.250 8.818 0.432 RESID 144 (N): N 120.920 120.920 122.854 -1.934 RESID 144 (N): HA 4.990 4.990 5.074 -0.084 RESID 144 (N): CA 52.910 52.910 53.175 -0.265 RESID 144 (N): CB 39.020 39.020 39.336 -0.316 RESID 144 (N): H 8.750 8.750 8.318 0.432 RESID 145 (L): N 125.560 125.560 123.082 2.478 RESID 145 (L): HA 4.660 4.660 4.776 -0.116 RESID 145 (L): CA 53.700 53.700 53.810 -0.110 RESID 145 (L): CB 42.100 42.100 45.010 -2.910 RESID 145 (L): H 8.360 8.360 8.045 0.315 RESID 146 (I): N 119.420 119.420 119.357 0.063 RESID 146 (I): HA 3.630 3.630 3.768 -0.138 RESID 146 (I): CA 64.560 64.560 63.608 0.952 RESID 146 (I): CB 35.570 35.570 38.184 -2.615 RESID 146 (I): H 8.620 8.620 8.490 0.130 RESID 147 (N): N 116.700 116.700 119.186 -2.486 RESID 147 (N): HA 4.620 4.620 4.675 -0.055 RESID 147 (N): CA 53.700 53.700 54.434 -0.734 RESID 147 (N): CB 38.310 38.310 38.625 -0.315 RESID 147 (N): H 8.590 8.590 8.390 0.200 RESID 148 (K): N 117.610 117.610 117.430 0.180 RESID 148 (K): HA 4.510 4.510 4.436 0.074 RESID 148 (K): CA 55.480 55.480 55.686 -0.206 RESID 148 (K): CB 34.730 34.730 33.894 0.836 RESID 148 (K): H 7.490 7.490 7.659 -0.169 RESID 149 (E): N 121.920 121.920 120.697 1.223 RESID 149 (E): HA 5.070 5.070 4.481 0.589 RESID 149 (E): CA 55.350 55.350 56.437 -1.087 RESID 149 (E): CB 31.640 31.640 30.479 1.161 RESID 149 (E): H 8.370 8.370 8.456 -0.086 RESID 150 (I): N 121.390 121.390 119.706 1.684 RESID 150 (I): HA 4.510 4.510 4.654 -0.144 RESID 150 (I): CA 59.350 59.350 59.418 -0.068 RESID 150 (I): CB 41.700 41.700 41.456 0.244 RESID 150 (I): H 8.620 8.620 8.940 -0.320 RESID 151 (K): N 125.050 125.050 124.387 0.663 RESID 151 (K): HA 5.160 5.160 4.595 0.565 RESID 151 (K): CA 55.180 55.180 55.460 -0.280 RESID 151 (K): CB 33.670 33.670 34.084 -0.414 RESID 151 (K): H 8.340 8.340 8.473 -0.133 RESID 152 (H): N 125.550 125.550 124.708 0.842 RESID 152 (H): HA 4.730 4.730 4.789 -0.059 RESID 152 (H): CA 55.490 55.490 55.232 0.258 RESID 152 (H): CB 35.670 35.670 33.831 1.839 RESID 152 (H): H 9.100 9.100 8.531 0.569 RESID 153 (S): N 119.920 119.920 120.694 -0.774 RESID 153 (S): HA 5.060 5.060 4.547 0.513 RESID 153 (S): CA 57.050 57.050 57.834 -0.784 RESID 153 (S): CB 62.510 62.510 63.595 -1.085 RESID 153 (S): H 8.100 8.100 7.861 0.239 RESID 154 (V): N 129.400 129.400 125.146 4.254 RESID 154 (V): HA 4.560 4.560 4.483 0.077 RESID 154 (V): CA 60.640 60.640 59.332 1.308 RESID 154 (V): CB 35.610 35.610 36.329 -0.719 RESID 154 (V): H 9.290 9.290 8.370 0.920 RESID 155 (K): N 124.780 124.780 126.072 -1.292 RESID 155 (K): HA 4.380 4.380 4.455 -0.075 RESID 155 (K): CA 58.280 58.280 57.006 1.274 RESID 155 (K): CB 33.620 33.620 33.140 0.480 RESID 155 (K): H 8.780 8.780 8.204 0.576 RESID 156 (N): N 122.160 122.160 120.571 1.589 RESID 156 (N): HA 4.550 4.550 3.632 0.918 RESID 156 (N): CA 55.300 55.300 56.058 -0.758 RESID 156 (N): CB 36.920 36.920 38.632 -1.712 RESID 156 (N): H 8.480 8.480 8.383 0.097 RESID 157 (T): N 104.530 104.530 109.109 -4.579 RESID 157 (T): HA 4.190 4.190 4.112 0.078 RESID 157 (T): CA 62.070 62.070 64.183 -2.113 RESID 157 (T): CB 68.360 68.360 68.944 -0.583 RESID 157 (T): H 7.060 7.060 8.145 -1.085 RESID 158 (E): N 119.560 119.560 120.258 -0.698 RESID 158 (E): HA 4.320 4.320 4.593 -0.273 RESID 158 (E): CA 56.260 56.260 58.612 -2.352 RESID 158 (E): CB 29.100 29.100 30.861 -1.761 RESID 158 (E): H 7.990 7.990 7.778 0.212 RESID 159 (F): N 111.580 111.580 113.585 -2.005 RESID 159 (F): HA 5.660 5.660 4.965 0.695 RESID 159 (F): CA 56.060 56.060 55.814 0.246 RESID 159 (F): CB 42.290 42.290 41.388 0.902 RESID 159 (F): H 7.070 7.070 7.366 -0.296 RESID 160 (R): N 116.430 116.430 118.213 -1.783 RESID 160 (R): HA 4.740 4.740 4.597 0.143 RESID 160 (R): CA 53.860 53.860 54.204 -0.344 RESID 160 (R): CB 33.740 33.740 34.810 -1.070 RESID 160 (R): H 8.950 8.950 9.068 -0.118 RESID 161 (K): N 123.140 123.140 122.532 0.608 RESID 161 (K): HA 4.380 4.380 4.455 -0.075 RESID 161 (K): CA 58.220 58.220 55.838 2.382 RESID 161 (K): CB 33.830 33.830 33.452 0.378 RESID 161 (K): H 8.990 8.990 8.364 0.626 N HA C CA CB H RESID 99 (M): ----- 0.312 ----- -1.040 0.453 ----- RESID 100 (G): 2.144 ----- ----- 0.608 ----- 0.502 RESID 101 (P): ----- -0.141 ----- 0.962 -0.501 ----- RESID 102 (K): -1.648 0.192 ----- -1.700 0.224 -0.226 RESID 103 (D): 4.533 -0.156 ----- 1.769 -0.154 0.575 RESID 104 (I): 2.358 0.263 ----- -1.960 0.603 -0.070 RESID 105 (V): 5.659 -0.031 ----- 0.490 -0.699 0.616 RESID 106 (D): -0.725 -0.151 ----- 0.547 -0.237 -0.104 RESID 107 (P): ----- 0.002 ----- 1.161 1.928 ----- RESID 108 (A): -1.833 0.229 ----- -0.850 0.176 0.161 RESID 109 (T): 0.049 0.157 ----- -1.174 1.400 -0.299 RESID 110 (P): ----- 0.224 ----- -0.450 -0.829 ----- RESID 111 (Y): 0.586 0.251 ----- -0.685 1.658 0.728 RESID 112 (P): ----- -0.194 ----- 1.050 0.082 ----- RESID 113 (G): -0.193 ----- ----- -0.045 ----- 0.848 RESID 114 (D): -0.320 -0.076 ----- 0.795 -0.227 0.822 RESID 115 (K): 1.084 0.282 ----- 0.039 0.138 0.086 RESID 116 (V): -1.795 0.647 ----- -1.417 0.909 0.275 RESID 117 (I): -4.788 0.201 ----- -0.807 0.269 0.476 RESID 118 (I): 0.491 0.178 ----- 0.429 -1.667 0.291 RESID 119 (T): 3.701 -0.052 ----- 0.685 -0.817 0.701 RESID 120 (E): -1.712 0.173 ----- -0.277 1.248 0.045 RESID 121 (G): -0.546 ----- ----- 0.121 ----- 0.465 RESID 122 (A): 1.031 -0.254 ----- 0.974 -0.215 0.335 RESID 123 (F): -2.775 0.376 ----- -0.655 -0.428 1.347 RESID 124 (E): -0.795 -0.662 ----- 0.931 -0.900 -0.505 RESID 125 (G): -0.301 ----- ----- 0.026 ----- 0.365 RESID 126 (F): -0.184 -0.110 ----- 1.580 -1.739 0.641 RESID 127 (Q): -1.412 -0.189 ----- -0.091 -0.720 -0.067 RESID 128 (A): -0.363 -0.495 ----- 0.857 2.127 0.019 RESID 129 (I): -0.152 -0.064 ----- 1.332 0.802 0.444 RESID 130 (F): -0.131 -0.282 ----- -0.678 1.506 0.819 RESID 131 (T): 3.566 0.272 ----- -0.324 -0.640 -1.007 RESID 132 (E): -3.687 0.001 ----- -1.167 -2.122 -0.928 RESID 133 (P): ----- 0.089 ----- 0.850 0.145 ----- RESID 134 (D): 1.579 0.486 ----- -2.556 0.182 0.113 RESID 135 (G): 1.368 ----- ----- -0.366 ----- 0.627 RESID 136 (E): -0.543 -0.021 ----- -0.217 0.567 -0.168 RESID 137 (A): -2.386 0.469 ----- -1.850 1.830 0.739 RESID 138 (R): 0.865 0.517 ----- -0.166 1.428 -1.044 RESID 139 (S): -0.050 -0.128 ----- 1.951 0.692 0.754 RESID 140 (M): -0.646 0.417 ----- -1.540 -2.562 0.368 RESID 141 (L): 3.106 0.135 ----- -1.061 -0.716 0.634 RESID 142 (L): 0.023 0.053 ----- 0.125 -0.368 1.087 RESID 143 (L): 2.044 -0.064 ----- 1.801 2.167 0.432 RESID 144 (N): -1.934 -0.084 ----- -0.265 -0.316 0.432 RESID 145 (L): 2.478 -0.116 ----- -0.110 -2.910 0.315 RESID 146 (I): 0.063 -0.138 ----- 0.952 -2.615 0.130 RESID 147 (N): -2.486 -0.055 ----- -0.734 -0.315 0.200 RESID 148 (K): 0.180 0.074 ----- -0.206 0.836 -0.169 RESID 149 (E): 1.223 0.589 ----- -1.087 1.161 -0.086 RESID 150 (I): 1.684 -0.144 ----- -0.068 0.244 -0.320 RESID 151 (K): 0.663 0.565 ----- -0.280 -0.414 -0.133 RESID 152 (H): 0.842 -0.059 ----- 0.258 1.839 0.569 RESID 153 (S): -0.774 0.513 ----- -0.784 -1.085 0.239 RESID 154 (V): 4.254 0.077 ----- 1.308 -0.719 0.920 RESID 155 (K): -1.292 -0.075 ----- 1.274 0.480 0.576 RESID 156 (N): 1.589 0.918 ----- -0.758 -1.712 0.097 RESID 157 (T): -4.579 0.078 ----- -2.113 -0.583 -1.085 RESID 158 (E): -0.698 -0.273 ----- -2.352 -1.761 0.212 RESID 159 (F): -2.005 0.695 ----- 0.246 0.902 -0.296 RESID 160 (R): -1.783 0.143 ----- -0.344 -1.070 -0.118 RESID 161 (K): 0.608 -0.075 ----- 2.382 0.378 0.626 DATA CS_STAT_INFO N RMS: 2.099 ppm Count: 57 Average Difference: -0.092 +/- 2.116 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 69 Average Difference: -0.114 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 64 Average Difference: 0.064 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 59 Average Difference: 0.051 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 57 Average Difference: -0.228 +/- 0.518 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.200 0.160 RESID 98 (A): CA 52.640 52.640 54.114 -1.474 RESID 98 (A): CB 19.420 19.420 18.498 0.921 RESID 99 (M): HA 4.560 4.560 4.206 0.354 RESID 99 (M): CA 55.230 55.230 56.459 -1.229 RESID 99 (M): CB 33.160 33.160 32.602 0.558 RESID 100 (G): N 110.830 110.830 106.218 4.612 RESID 100 (G): CA 44.610 44.610 43.412 1.198 RESID 100 (G): H 8.390 8.390 7.475 0.915 RESID 101 (P): HA 4.410 4.410 4.303 0.106 RESID 101 (P): CA 63.430 63.430 63.856 -0.426 RESID 101 (P): CB 32.210 32.210 32.192 0.018 RESID 102 (K): N 120.350 120.350 118.141 2.209 RESID 102 (K): HA 4.320 4.320 4.073 0.247 RESID 102 (K): CA 56.260 56.260 57.598 -1.338 RESID 102 (K): CB 33.000 33.000 32.638 0.362 RESID 102 (K): H 8.420 8.420 8.047 0.373 RESID 103 (D): N 120.730 120.730 118.901 1.829 RESID 103 (D): HA 4.590 4.590 4.625 -0.035 RESID 103 (D): CA 54.550 54.550 54.486 0.064 RESID 103 (D): CB 41.310 41.310 41.587 -0.277 RESID 103 (D): H 8.190 8.190 7.823 0.367 RESID 104 (I): N 120.470 120.470 121.513 -1.043 RESID 104 (I): HA 4.170 4.170 4.421 -0.252 RESID 104 (I): CA 60.950 60.950 60.533 0.417 RESID 104 (I): CB 38.840 38.840 40.172 -1.332 RESID 104 (I): H 7.970 7.970 8.202 -0.232 RESID 105 (V): N 124.660 124.660 124.382 0.278 RESID 105 (V): HA 4.090 4.090 4.431 -0.341 RESID 105 (V): CA 61.970 61.970 61.349 0.621 RESID 105 (V): CB 32.920 32.920 34.015 -1.095 RESID 105 (V): H 8.170 8.170 8.259 -0.089 RESID 106 (D): N 126.470 126.470 128.149 -1.679 RESID 106 (D): HA 4.870 4.870 4.803 0.067 RESID 106 (D): CA 52.030 52.030 51.907 0.123 RESID 106 (D): CB 41.590 41.590 40.794 0.797 RESID 106 (D): H 8.480 8.480 8.697 -0.217 RESID 107 (P): HA 4.410 4.410 4.645 -0.235 RESID 107 (P): CA 63.780 63.780 62.819 0.961 RESID 107 (P): CB 32.180 32.180 29.900 2.280 RESID 108 (A): N 122.170 122.170 123.275 -1.105 RESID 108 (A): HA 4.320 4.320 4.203 0.117 RESID 108 (A): CA 52.370 52.370 53.695 -1.325 RESID 108 (A): CB 19.330 19.330 19.153 0.177 RESID 108 (A): H 8.410 8.410 8.293 0.117 RESID 109 (T): N 117.030 117.030 116.442 0.588 RESID 109 (T): HA 4.270 4.270 4.328 -0.058 RESID 109 (T): CA 60.620 60.620 61.831 -1.211 RESID 109 (T): CB 70.150 70.150 68.636 1.514 RESID 109 (T): H 7.750 7.750 8.087 -0.337 RESID 110 (P): HA 4.450 4.450 4.270 0.180 RESID 110 (P): CA 62.100 62.100 62.551 -0.451 RESID 110 (P): CB 31.430 31.430 31.720 -0.290 RESID 111 (Y): N 123.250 123.250 120.362 2.888 RESID 111 (Y): HA 4.770 4.770 4.732 0.038 RESID 111 (Y): CA 55.620 55.620 55.285 0.334 RESID 111 (Y): CB 39.240 39.240 39.522 -0.282 RESID 111 (Y): H 9.110 9.110 8.263 0.847 RESID 112 (P): HA 4.130 4.130 4.571 -0.441 RESID 112 (P): CA 64.710 64.710 63.338 1.372 RESID 112 (P): CB 31.530 31.530 31.716 -0.186 RESID 113 (G): N 114.380 114.380 113.978 0.402 RESID 113 (G): CA 44.930 44.930 44.942 -0.012 RESID 113 (G): H 9.260 9.260 8.536 0.724 RESID 114 (D): N 122.360 122.360 122.733 -0.373 RESID 114 (D): HA 4.710 4.710 4.881 -0.171 RESID 114 (D): CA 55.410 55.410 54.157 1.253 RESID 114 (D): CB 41.600 41.600 41.919 -0.320 RESID 114 (D): H 8.760 8.760 7.954 0.806 RESID 115 (K): N 120.640 120.640 120.482 0.158 RESID 115 (K): HA 4.990 4.990 4.743 0.247 RESID 115 (K): CA 56.370 56.370 56.481 -0.111 RESID 115 (K): CB 33.540 33.540 33.379 0.161 RESID 115 (K): H 8.490 8.490 8.557 -0.067 RESID 116 (V): N 116.490 116.490 117.282 -0.792 RESID 116 (V): HA 5.240 5.240 4.591 0.649 RESID 116 (V): CA 58.300 58.300 59.680 -1.380 RESID 116 (V): CB 36.040 36.040 35.290 0.750 RESID 116 (V): H 9.170 9.170 8.846 0.324 RESID 117 (I): N 118.710 118.710 123.650 -4.940 RESID 117 (I): HA 5.130 5.130 4.873 0.257 RESID 117 (I): CA 57.800 57.800 58.723 -0.923 RESID 117 (I): CB 42.470 42.470 42.082 0.388 RESID 117 (I): H 9.200 9.200 7.991 1.209 RESID 118 (I): N 128.230 128.230 127.935 0.295 RESID 118 (I): HA 4.620 4.620 4.525 0.095 RESID 118 (I): CA 62.150 62.150 61.785 0.365 RESID 118 (I): CB 37.210 37.210 38.633 -1.423 RESID 118 (I): H 8.450 8.450 8.162 0.288 RESID 119 (T): N 120.310 120.310 117.103 3.207 RESID 119 (T): HA 4.530 4.530 4.572 -0.042 RESID 119 (T): CA 62.520 62.520 61.349 1.171 RESID 119 (T): CB 69.070 69.070 69.650 -0.580 RESID 119 (T): H 9.300 9.300 8.673 0.627 RESID 120 (E): N 119.290 119.290 120.441 -1.151 RESID 120 (E): HA 4.750 4.750 5.143 -0.393 RESID 120 (E): CA 55.440 55.440 55.416 0.024 RESID 120 (E): CB 34.540 34.540 33.825 0.715 RESID 120 (E): H 7.550 7.550 7.457 0.093 RESID 121 (G): N 107.370 107.370 108.308 -0.938 RESID 121 (G): CA 44.720 44.720 44.772 -0.052 RESID 121 (G): H 8.720 8.720 8.341 0.379 RESID 122 (A): N 124.040 124.040 122.218 1.822 RESID 122 (A): HA 3.870 3.870 4.578 -0.708 RESID 122 (A): CA 54.750 54.750 53.560 1.190 RESID 122 (A): CB 18.390 18.390 18.873 -0.483 RESID 122 (A): H 8.710 8.710 8.482 0.228 RESID 123 (F): N 114.380 114.380 117.954 -3.574 RESID 123 (F): HA 4.470 4.470 4.526 -0.056 RESID 123 (F): CA 56.270 56.270 57.052 -0.782 RESID 123 (F): CB 37.990 37.990 38.567 -0.577 RESID 123 (F): H 9.010 9.010 8.196 0.814 RESID 124 (E): N 119.730 119.730 120.730 -1.000 RESID 124 (E): HA 3.440 3.440 4.230 -0.790 RESID 124 (E): CA 58.910 58.910 57.893 1.017 RESID 124 (E): CB 29.120 29.120 29.697 -0.577 RESID 124 (E): H 7.230 7.230 7.640 -0.410 RESID 125 (G): N 114.210 114.210 112.439 1.771 RESID 125 (G): CA 45.120 45.120 45.042 0.078 RESID 125 (G): H 8.970 8.970 8.556 0.414 RESID 126 (F): N 120.870 120.870 121.789 -0.919 RESID 126 (F): HA 4.620 4.620 4.749 -0.129 RESID 126 (F): CA 58.620 58.620 57.600 1.020 RESID 126 (F): CB 38.960 38.960 40.593 -1.633 RESID 126 (F): H 8.520 8.520 7.882 0.638 RESID 127 (Q): N 119.760 119.760 122.526 -2.766 RESID 127 (Q): HA 5.190 5.190 5.382 -0.192 RESID 127 (Q): CA 55.020 55.020 55.080 -0.060 RESID 127 (Q): CB 30.390 30.390 30.957 -0.567 RESID 127 (Q): H 8.680 8.680 8.816 -0.136 RESID 128 (A): N 123.160 123.160 124.759 -1.599 RESID 128 (A): HA 5.010 5.010 5.470 -0.460 RESID 128 (A): CA 50.570 50.570 49.596 0.974 RESID 128 (A): CB 25.070 25.070 22.954 2.116 RESID 128 (A): H 8.970 8.970 8.936 0.034 RESID 129 (I): N 118.580 118.580 118.155 0.425 RESID 129 (I): HA 4.890 4.890 4.914 -0.024 RESID 129 (I): CA 58.850 58.850 57.424 1.426 RESID 129 (I): CB 40.780 40.780 40.242 0.538 RESID 129 (I): H 8.350 8.350 7.902 0.448 RESID 130 (F): N 127.460 127.460 127.333 0.127 RESID 130 (F): HA 4.310 4.310 4.612 -0.302 RESID 130 (F): CA 58.530 58.530 59.207 -0.677 RESID 130 (F): CB 39.280 39.280 37.675 1.605 RESID 130 (F): H 9.100 9.100 8.320 0.780 RESID 131 (T): N 120.740 120.740 117.260 3.480 RESID 131 (T): HA 4.510 4.510 4.194 0.316 RESID 131 (T): CA 63.180 63.180 63.814 -0.634 RESID 131 (T): CB 69.170 69.170 69.683 -0.513 RESID 131 (T): H 7.860 7.860 8.667 -0.807 RESID 132 (E): N 116.170 116.170 119.668 -3.498 RESID 132 (E): HA 4.570 4.570 4.539 0.031 RESID 132 (E): CA 54.720 54.720 55.928 -1.208 RESID 132 (E): CB 29.420 29.420 31.595 -2.175 RESID 132 (E): H 6.760 6.760 7.681 -0.921 RESID 133 (P): HA 4.780 4.780 4.676 0.104 RESID 133 (P): CA 63.560 63.560 62.805 0.755 RESID 133 (P): CB 32.690 32.690 32.267 0.423 RESID 134 (D): N 123.840 123.840 124.389 -0.549 RESID 134 (D): HA 4.900 4.900 4.405 0.495 RESID 134 (D): CA 52.270 52.270 54.969 -2.699 RESID 134 (D): CB 41.480 41.480 41.258 0.223 RESID 134 (D): H 8.650 8.650 8.589 0.061 RESID 135 (G): N 108.760 108.760 107.607 1.153 RESID 135 (G): CA 44.790 44.790 44.832 -0.042 RESID 135 (G): H 8.100 8.100 7.460 0.640 RESID 136 (E): N 117.700 117.700 118.832 -1.132 RESID 136 (E): HA 4.210 4.210 4.077 0.133 RESID 136 (E): CA 58.100 58.100 57.972 0.128 RESID 136 (E): CB 30.390 30.390 29.970 0.420 RESID 136 (E): H 8.470 8.470 8.611 -0.141 RESID 137 (A): N 119.360 119.360 121.831 -2.471 RESID 137 (A): HA 4.680 4.680 4.189 0.491 RESID 137 (A): CA 52.070 52.070 53.854 -1.784 RESID 137 (A): CB 21.170 21.170 19.166 2.005 RESID 137 (A): H 8.730 8.730 7.869 0.861 RESID 138 (R): N 117.660 117.660 117.334 0.326 RESID 138 (R): HA 5.110 5.110 4.849 0.261 RESID 138 (R): CA 55.070 55.070 55.099 -0.029 RESID 138 (R): CB 34.990 34.990 33.545 1.445 RESID 138 (R): H 7.050 7.050 8.000 -0.950 RESID 139 (S): N 115.710 115.710 116.278 -0.568 RESID 139 (S): HA 4.870 4.870 5.059 -0.189 RESID 139 (S): CA 59.150 59.150 57.124 2.026 RESID 139 (S): CB 67.990 67.990 66.975 1.015 RESID 139 (S): H 9.380 9.380 9.347 0.033 RESID 140 (M): N 120.590 120.590 121.505 -0.915 RESID 140 (M): HA 4.870 4.870 4.392 0.478 RESID 140 (M): CA 53.450 53.450 55.231 -1.781 RESID 140 (M): CB 30.700 30.700 33.236 -2.536 RESID 140 (M): H 9.140 9.140 8.676 0.464 RESID 141 (L): N 127.060 127.060 123.441 3.619 RESID 141 (L): HA 4.990 4.990 4.858 0.132 RESID 141 (L): CA 52.270 52.270 53.599 -1.329 RESID 141 (L): CB 44.210 44.210 45.207 -0.997 RESID 141 (L): H 8.930 8.930 8.050 0.880 RESID 142 (L): N 122.560 122.560 123.867 -1.307 RESID 142 (L): HA 4.900 4.900 4.628 0.272 RESID 142 (L): CA 53.650 53.650 53.696 -0.046 RESID 142 (L): CB 43.880 43.880 43.526 0.354 RESID 142 (L): H 9.150 9.150 8.199 0.951 RESID 143 (L): N 129.210 129.210 127.665 1.545 RESID 143 (L): HA 4.550 4.550 4.451 0.099 RESID 143 (L): CA 55.150 55.150 54.294 0.856 RESID 143 (L): CB 44.330 44.330 42.340 1.990 RESID 143 (L): H 9.250 9.250 8.004 1.246 RESID 144 (N): N 120.920 120.920 122.388 -1.468 RESID 144 (N): HA 4.990 4.990 4.985 0.005 RESID 144 (N): CA 52.910 52.910 52.224 0.686 RESID 144 (N): CB 39.020 39.020 38.578 0.442 RESID 144 (N): H 8.750 8.750 8.168 0.582 RESID 145 (L): N 125.560 125.560 123.907 1.653 RESID 145 (L): HA 4.660 4.660 4.566 0.094 RESID 145 (L): CA 53.700 53.700 54.724 -1.024 RESID 145 (L): CB 42.100 42.100 42.770 -0.670 RESID 145 (L): H 8.360 8.360 8.578 -0.218 RESID 146 (I): N 119.420 119.420 115.711 3.709 RESID 146 (I): HA 3.630 3.630 3.982 -0.352 RESID 146 (I): CA 64.560 64.560 63.864 0.696 RESID 146 (I): CB 35.570 35.570 37.904 -2.334 RESID 146 (I): H 8.620 8.620 8.304 0.316 RESID 147 (N): N 116.700 116.700 115.957 0.743 RESID 147 (N): HA 4.620 4.620 4.790 -0.170 RESID 147 (N): CA 53.700 53.700 52.679 1.021 RESID 147 (N): CB 38.310 38.310 39.739 -1.429 RESID 147 (N): H 8.590 8.590 8.327 0.263 RESID 148 (K): N 117.610 117.610 120.168 -2.558 RESID 148 (K): HA 4.510 4.510 4.507 0.003 RESID 148 (K): CA 55.480 55.480 55.555 -0.075 RESID 148 (K): CB 34.730 34.730 35.709 -0.979 RESID 148 (K): H 7.490 7.490 7.691 -0.201 RESID 149 (E): N 121.920 121.920 120.918 1.002 RESID 149 (E): HA 5.070 5.070 4.928 0.142 RESID 149 (E): CA 55.350 55.350 55.327 0.023 RESID 149 (E): CB 31.640 31.640 32.052 -0.412 RESID 149 (E): H 8.370 8.370 8.487 -0.117 RESID 150 (I): N 121.390 121.390 120.040 1.350 RESID 150 (I): HA 4.510 4.510 4.657 -0.147 RESID 150 (I): CA 59.350 59.350 59.663 -0.312 RESID 150 (I): CB 41.700 41.700 41.487 0.213 RESID 150 (I): H 8.620 8.620 8.514 0.106 RESID 151 (K): N 125.050 125.050 123.597 1.453 RESID 151 (K): HA 5.160 5.160 4.517 0.643 RESID 151 (K): CA 55.180 55.180 55.542 -0.362 RESID 151 (K): CB 33.670 33.670 33.720 -0.050 RESID 151 (K): H 8.340 8.340 8.418 -0.078 RESID 152 (H): N 125.550 125.550 124.882 0.668 RESID 152 (H): HA 4.730 4.730 4.685 0.045 RESID 152 (H): CA 55.490 55.490 55.537 -0.047 RESID 152 (H): CB 35.670 35.670 33.195 2.475 RESID 152 (H): H 9.100 9.100 8.430 0.670 RESID 153 (S): N 119.920 119.920 118.007 1.913 RESID 153 (S): HA 5.060 5.060 4.479 0.581 RESID 153 (S): CA 57.050 57.050 58.214 -1.164 RESID 153 (S): CB 62.510 62.510 64.014 -1.504 RESID 153 (S): H 8.100 8.100 7.573 0.527 RESID 154 (V): N 129.400 129.400 123.032 6.368 RESID 154 (V): HA 4.560 4.560 4.592 -0.032 RESID 154 (V): CA 60.640 60.640 60.565 0.075 RESID 154 (V): CB 35.610 35.610 36.024 -0.414 RESID 154 (V): H 9.290 9.290 9.053 0.237 RESID 155 (K): N 124.780 124.780 123.097 1.683 RESID 155 (K): HA 4.380 4.380 4.689 -0.309 RESID 155 (K): CA 58.280 58.280 56.130 2.150 RESID 155 (K): CB 33.620 33.620 33.444 0.176 RESID 155 (K): H 8.780 8.780 8.257 0.523 RESID 156 (N): N 122.160 122.160 121.673 0.487 RESID 156 (N): HA 4.550 4.550 3.546 1.004 RESID 156 (N): CA 55.300 55.300 56.157 -0.857 RESID 156 (N): CB 36.920 36.920 38.555 -1.635 RESID 156 (N): H 8.480 8.480 8.542 -0.062 RESID 157 (T): N 104.530 104.530 108.548 -4.018 RESID 157 (T): HA 4.190 4.190 4.180 0.010 RESID 157 (T): CA 62.070 62.070 64.388 -2.318 RESID 157 (T): CB 68.360 68.360 68.605 -0.245 RESID 157 (T): H 7.060 7.060 8.062 -1.002 RESID 158 (E): N 119.560 119.560 120.367 -0.807 RESID 158 (E): HA 4.320 4.320 4.513 -0.193 RESID 158 (E): CA 56.260 56.260 58.364 -2.104 RESID 158 (E): CB 29.100 29.100 31.088 -1.988 RESID 158 (E): H 7.990 7.990 8.096 -0.106 RESID 159 (F): N 111.580 111.580 114.470 -2.890 RESID 159 (F): HA 5.660 5.660 4.853 0.807 RESID 159 (F): CA 56.060 56.060 55.975 0.085 RESID 159 (F): CB 42.290 42.290 41.770 0.520 RESID 159 (F): H 7.070 7.070 7.343 -0.273 RESID 160 (R): N 116.430 116.430 121.760 -5.330 RESID 160 (R): HA 4.740 4.740 4.601 0.139 RESID 160 (R): CA 53.860 53.860 54.303 -0.443 RESID 160 (R): CB 33.740 33.740 34.821 -1.081 RESID 160 (R): H 8.950 8.950 8.872 0.078 RESID 161 (K): N 123.140 123.140 125.598 -2.458 RESID 161 (K): HA 4.380 4.380 4.355 0.025 RESID 161 (K): CA 58.220 58.220 56.958 1.262 RESID 161 (K): CB 33.830 33.830 32.945 0.885 RESID 161 (K): H 8.990 8.990 8.666 0.324 N HA C CA CB H RESID 99 (M): ----- 0.354 ----- -1.229 0.558 ----- RESID 100 (G): 4.612 ----- ----- 1.198 ----- 0.915 RESID 101 (P): ----- 0.106 ----- -0.426 0.018 ----- RESID 102 (K): 2.209 0.247 ----- -1.338 0.362 0.373 RESID 103 (D): 1.829 -0.035 ----- 0.064 -0.277 0.367 RESID 104 (I): -1.043 -0.252 ----- 0.417 -1.332 -0.232 RESID 105 (V): 0.278 -0.341 ----- 0.621 -1.095 -0.089 RESID 106 (D): -1.679 0.067 ----- 0.123 0.797 -0.217 RESID 107 (P): ----- -0.235 ----- 0.961 2.280 ----- RESID 108 (A): -1.105 0.117 ----- -1.325 0.177 0.117 RESID 109 (T): 0.588 -0.058 ----- -1.211 1.514 -0.337 RESID 110 (P): ----- 0.180 ----- -0.451 -0.290 ----- RESID 111 (Y): 2.888 0.038 ----- 0.334 -0.282 0.847 RESID 112 (P): ----- -0.441 ----- 1.372 -0.186 ----- RESID 113 (G): 0.402 ----- ----- -0.012 ----- 0.724 RESID 114 (D): -0.373 -0.171 ----- 1.253 -0.320 0.806 RESID 115 (K): 0.158 0.247 ----- -0.111 0.161 -0.067 RESID 116 (V): -0.792 0.649 ----- -1.380 0.750 0.324 RESID 117 (I): -4.940 0.257 ----- -0.923 0.388 1.209 RESID 118 (I): 0.295 0.095 ----- 0.365 -1.423 0.288 RESID 119 (T): 3.207 -0.042 ----- 1.171 -0.580 0.627 RESID 120 (E): -1.151 -0.393 ----- 0.024 0.715 0.093 RESID 121 (G): -0.938 ----- ----- -0.052 ----- 0.379 RESID 122 (A): 1.822 -0.708 ----- 1.190 -0.483 0.228 RESID 123 (F): -3.574 -0.056 ----- -0.782 -0.577 0.814 RESID 124 (E): -1.000 -0.790 ----- 1.017 -0.577 -0.410 RESID 125 (G): 1.771 ----- ----- 0.078 ----- 0.414 RESID 126 (F): -0.919 -0.129 ----- 1.020 -1.633 0.638 RESID 127 (Q): -2.766 -0.192 ----- -0.060 -0.567 -0.136 RESID 128 (A): -1.599 -0.460 ----- 0.974 2.116 0.034 RESID 129 (I): 0.425 -0.024 ----- 1.426 0.538 0.448 RESID 130 (F): 0.127 -0.302 ----- -0.677 1.605 0.780 RESID 131 (T): 3.480 0.316 ----- -0.634 -0.513 -0.807 RESID 132 (E): -3.498 0.031 ----- -1.208 -2.175 -0.921 RESID 133 (P): ----- 0.104 ----- 0.755 0.423 ----- RESID 134 (D): -0.549 0.495 ----- -2.699 0.223 0.061 RESID 135 (G): 1.153 ----- ----- -0.042 ----- 0.640 RESID 136 (E): -1.132 0.133 ----- 0.128 0.420 -0.141 RESID 137 (A): -2.471 0.491 ----- -1.784 2.005 0.861 RESID 138 (R): 0.326 0.261 ----- -0.029 1.445 -0.950 RESID 139 (S): -0.568 -0.189 ----- 2.026 1.015 0.033 RESID 140 (M): -0.915 0.478 ----- -1.781 -2.536 0.464 RESID 141 (L): 3.619 0.132 ----- -1.329 -0.997 0.880 RESID 142 (L): -1.307 0.272 ----- -0.046 0.354 0.951 RESID 143 (L): 1.545 0.099 ----- 0.856 1.990 1.246 RESID 144 (N): -1.468 0.005 ----- 0.686 0.442 0.582 RESID 145 (L): 1.653 0.094 ----- -1.024 -0.670 -0.218 RESID 146 (I): 3.709 -0.352 ----- 0.696 -2.334 0.316 RESID 147 (N): 0.743 -0.170 ----- 1.021 -1.429 0.263 RESID 148 (K): -2.558 0.003 ----- -0.075 -0.979 -0.201 RESID 149 (E): 1.002 0.142 ----- 0.023 -0.412 -0.117 RESID 150 (I): 1.350 -0.147 ----- -0.312 0.213 0.106 RESID 151 (K): 1.453 0.643 ----- -0.362 -0.050 -0.078 RESID 152 (H): 0.668 0.045 ----- -0.047 2.475 0.670 RESID 153 (S): 1.913 0.581 ----- -1.164 -1.504 0.527 RESID 154 (V): 6.368 -0.032 ----- 0.075 -0.414 0.237 RESID 155 (K): 1.683 -0.309 ----- 2.150 0.176 0.523 RESID 156 (N): 0.487 1.004 ----- -0.857 -1.635 -0.062 RESID 157 (T): -4.018 0.010 ----- -2.318 -0.245 -1.002 RESID 158 (E): -0.807 -0.193 ----- -2.104 -1.988 -0.106 RESID 159 (F): -2.890 0.807 ----- 0.085 0.520 -0.273 RESID 160 (R): -5.330 0.139 ----- -0.443 -1.081 0.078 RESID 161 (K): -2.458 0.025 ----- 1.262 0.885 0.324 DATA CS_STAT_INFO N RMS: 2.304 ppm Count: 57 Average Difference: 0.001 +/- 2.325 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 69 Average Difference: -0.080 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 64 Average Difference: 0.099 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 59 Average Difference: 0.052 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 57 Average Difference: -0.225 +/- 0.513 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.282 0.078 RESID 98 (A): CA 52.640 52.640 53.445 -0.805 RESID 98 (A): CB 19.420 19.420 19.333 0.087 RESID 99 (M): HA 4.560 4.560 4.588 -0.028 RESID 99 (M): CA 55.230 55.230 54.611 0.619 RESID 99 (M): CB 33.160 33.160 34.792 -1.632 RESID 100 (G): N 110.830 110.830 109.652 1.178 RESID 100 (G): CA 44.610 44.610 43.748 0.862 RESID 100 (G): H 8.390 8.390 8.452 -0.062 RESID 101 (P): HA 4.410 4.410 4.526 -0.116 RESID 101 (P): CA 63.430 63.430 62.738 0.692 RESID 101 (P): CB 32.210 32.210 33.026 -0.816 RESID 102 (K): N 120.350 120.350 122.669 -2.319 RESID 102 (K): HA 4.320 4.320 4.387 -0.067 RESID 102 (K): CA 56.260 56.260 56.284 -0.024 RESID 102 (K): CB 33.000 33.000 32.935 0.065 RESID 102 (K): H 8.420 8.420 8.357 0.063 RESID 103 (D): N 120.730 120.730 119.663 1.067 RESID 103 (D): HA 4.590 4.590 4.415 0.175 RESID 103 (D): CA 54.550 54.550 55.939 -1.389 RESID 103 (D): CB 41.310 41.310 40.884 0.426 RESID 103 (D): H 8.190 8.190 8.600 -0.410 RESID 104 (I): N 120.470 120.470 118.297 2.173 RESID 104 (I): HA 4.170 4.170 4.278 -0.108 RESID 104 (I): CA 60.950 60.950 60.451 0.499 RESID 104 (I): CB 38.840 38.840 40.084 -1.244 RESID 104 (I): H 7.970 7.970 7.629 0.341 RESID 105 (V): N 124.660 124.660 118.829 5.831 RESID 105 (V): HA 4.090 4.090 4.095 -0.005 RESID 105 (V): CA 61.970 61.970 62.615 -0.645 RESID 105 (V): CB 32.920 32.920 32.523 0.397 RESID 105 (V): H 8.170 8.170 8.288 -0.118 RESID 106 (D): N 126.470 126.470 121.067 5.403 RESID 106 (D): HA 4.870 4.870 4.633 0.237 RESID 106 (D): CA 52.030 52.030 53.495 -1.465 RESID 106 (D): CB 41.590 41.590 40.996 0.594 RESID 106 (D): H 8.480 8.480 7.888 0.592 RESID 107 (P): HA 4.410 4.410 4.289 0.121 RESID 107 (P): CA 63.780 63.780 62.867 0.913 RESID 107 (P): CB 32.180 32.180 29.853 2.327 RESID 108 (A): N 122.170 122.170 122.498 -0.328 RESID 108 (A): HA 4.320 4.320 3.925 0.395 RESID 108 (A): CA 52.370 52.370 52.834 -0.464 RESID 108 (A): CB 19.330 19.330 17.535 1.796 RESID 108 (A): H 8.410 8.410 8.225 0.185 RESID 109 (T): N 117.030 117.030 114.674 2.356 RESID 109 (T): HA 4.270 4.270 4.213 0.057 RESID 109 (T): CA 60.620 60.620 60.756 -0.136 RESID 109 (T): CB 70.150 70.150 68.949 1.201 RESID 109 (T): H 7.750 7.750 7.790 -0.040 RESID 110 (P): HA 4.450 4.450 4.259 0.191 RESID 110 (P): CA 62.100 62.100 62.749 -0.650 RESID 110 (P): CB 31.430 31.430 32.304 -0.874 RESID 111 (Y): N 123.250 123.250 120.955 2.295 RESID 111 (Y): HA 4.770 4.770 4.680 0.090 RESID 111 (Y): CA 55.620 55.620 55.430 0.190 RESID 111 (Y): CB 39.240 39.240 39.607 -0.367 RESID 111 (Y): H 9.110 9.110 8.121 0.989 RESID 112 (P): HA 4.130 4.130 4.340 -0.210 RESID 112 (P): CA 64.710 64.710 63.554 1.156 RESID 112 (P): CB 31.530 31.530 31.667 -0.137 RESID 113 (G): N 114.380 114.380 113.780 0.600 RESID 113 (G): CA 44.930 44.930 44.977 -0.047 RESID 113 (G): H 9.260 9.260 8.550 0.710 RESID 114 (D): N 122.360 122.360 122.877 -0.517 RESID 114 (D): HA 4.710 4.710 4.898 -0.188 RESID 114 (D): CA 55.410 55.410 54.082 1.328 RESID 114 (D): CB 41.600 41.600 41.945 -0.345 RESID 114 (D): H 8.760 8.760 7.989 0.771 RESID 115 (K): N 120.640 120.640 120.776 -0.136 RESID 115 (K): HA 4.990 4.990 4.632 0.358 RESID 115 (K): CA 56.370 56.370 56.784 -0.414 RESID 115 (K): CB 33.540 33.540 33.122 0.418 RESID 115 (K): H 8.490 8.490 8.589 -0.099 RESID 116 (V): N 116.490 116.490 117.634 -1.144 RESID 116 (V): HA 5.240 5.240 4.587 0.653 RESID 116 (V): CA 58.300 58.300 59.515 -1.215 RESID 116 (V): CB 36.040 36.040 35.296 0.744 RESID 116 (V): H 9.170 9.170 8.970 0.200 RESID 117 (I): N 118.710 118.710 123.885 -5.175 RESID 117 (I): HA 5.130 5.130 4.930 0.200 RESID 117 (I): CA 57.800 57.800 58.447 -0.647 RESID 117 (I): CB 42.470 42.470 42.261 0.209 RESID 117 (I): H 9.200 9.200 8.522 0.678 RESID 118 (I): N 128.230 128.230 127.323 0.907 RESID 118 (I): HA 4.620 4.620 4.531 0.089 RESID 118 (I): CA 62.150 62.150 61.718 0.432 RESID 118 (I): CB 37.210 37.210 38.739 -1.529 RESID 118 (I): H 8.450 8.450 8.174 0.276 RESID 119 (T): N 120.310 120.310 118.264 2.046 RESID 119 (T): HA 4.530 4.530 4.546 -0.016 RESID 119 (T): CA 62.520 62.520 61.945 0.575 RESID 119 (T): CB 69.070 69.070 69.792 -0.722 RESID 119 (T): H 9.300 9.300 8.767 0.533 RESID 120 (E): N 119.290 119.290 120.012 -0.722 RESID 120 (E): HA 4.750 4.750 4.549 0.201 RESID 120 (E): CA 55.440 55.440 55.592 -0.152 RESID 120 (E): CB 34.540 34.540 33.506 1.034 RESID 120 (E): H 7.550 7.550 7.436 0.114 RESID 121 (G): N 107.370 107.370 107.724 -0.354 RESID 121 (G): CA 44.720 44.720 44.625 0.095 RESID 121 (G): H 8.720 8.720 8.302 0.418 RESID 122 (A): N 124.040 124.040 122.961 1.079 RESID 122 (A): HA 3.870 3.870 4.125 -0.255 RESID 122 (A): CA 54.750 54.750 53.981 0.769 RESID 122 (A): CB 18.390 18.390 18.615 -0.225 RESID 122 (A): H 8.710 8.710 8.394 0.316 RESID 123 (F): N 114.380 114.380 117.159 -2.779 RESID 123 (F): HA 4.470 4.470 4.374 0.096 RESID 123 (F): CA 56.270 56.270 56.877 -0.606 RESID 123 (F): CB 37.990 37.990 38.475 -0.485 RESID 123 (F): H 9.010 9.010 7.716 1.294 RESID 124 (E): N 119.730 119.730 120.686 -0.956 RESID 124 (E): HA 3.440 3.440 4.156 -0.716 RESID 124 (E): CA 58.910 58.910 57.867 1.043 RESID 124 (E): CB 29.120 29.120 30.073 -0.952 RESID 124 (E): H 7.230 7.230 7.797 -0.567 RESID 125 (G): N 114.210 114.210 114.487 -0.277 RESID 125 (G): CA 45.120 45.120 45.041 0.079 RESID 125 (G): H 8.970 8.970 8.831 0.139 RESID 126 (F): N 120.870 120.870 121.647 -0.777 RESID 126 (F): HA 4.620 4.620 4.776 -0.156 RESID 126 (F): CA 58.620 58.620 57.215 1.405 RESID 126 (F): CB 38.960 38.960 40.549 -1.589 RESID 126 (F): H 8.520 8.520 7.732 0.788 RESID 127 (Q): N 119.760 119.760 121.952 -2.192 RESID 127 (Q): HA 5.190 5.190 5.005 0.185 RESID 127 (Q): CA 55.020 55.020 56.053 -1.034 RESID 127 (Q): CB 30.390 30.390 30.289 0.101 RESID 127 (Q): H 8.680 8.680 8.846 -0.166 RESID 128 (A): N 123.160 123.160 123.351 -0.191 RESID 128 (A): HA 5.010 5.010 5.392 -0.382 RESID 128 (A): CA 50.570 50.570 49.900 0.670 RESID 128 (A): CB 25.070 25.070 23.050 2.020 RESID 128 (A): H 8.970 8.970 9.231 -0.261 RESID 129 (I): N 118.580 118.580 118.375 0.205 RESID 129 (I): HA 4.890 4.890 4.784 0.106 RESID 129 (I): CA 58.850 58.850 57.430 1.420 RESID 129 (I): CB 40.780 40.780 40.555 0.225 RESID 129 (I): H 8.350 8.350 7.842 0.508 RESID 130 (F): N 127.460 127.460 126.231 1.229 RESID 130 (F): HA 4.310 4.310 4.733 -0.423 RESID 130 (F): CA 58.530 58.530 58.993 -0.463 RESID 130 (F): CB 39.280 39.280 37.843 1.437 RESID 130 (F): H 9.100 9.100 8.143 0.958 RESID 131 (T): N 120.740 120.740 116.518 4.222 RESID 131 (T): HA 4.510 4.510 4.281 0.229 RESID 131 (T): CA 63.180 63.180 63.435 -0.255 RESID 131 (T): CB 69.170 69.170 69.849 -0.679 RESID 131 (T): H 7.860 7.860 8.968 -1.108 RESID 132 (E): N 116.170 116.170 120.498 -4.328 RESID 132 (E): HA 4.570 4.570 4.494 0.076 RESID 132 (E): CA 54.720 54.720 55.746 -1.026 RESID 132 (E): CB 29.420 29.420 31.117 -1.697 RESID 132 (E): H 6.760 6.760 7.770 -1.010 RESID 133 (P): HA 4.780 4.780 4.648 0.132 RESID 133 (P): CA 63.560 63.560 62.655 0.905 RESID 133 (P): CB 32.690 32.690 32.602 0.088 RESID 134 (D): N 123.840 123.840 121.703 2.137 RESID 134 (D): HA 4.900 4.900 4.472 0.428 RESID 134 (D): CA 52.270 52.270 55.664 -3.394 RESID 134 (D): CB 41.480 41.480 41.479 0.001 RESID 134 (D): H 8.650 8.650 8.504 0.146 RESID 135 (G): N 108.760 108.760 107.509 1.251 RESID 135 (G): CA 44.790 44.790 45.055 -0.265 RESID 135 (G): H 8.100 8.100 7.493 0.607 RESID 136 (E): N 117.700 117.700 120.267 -2.567 RESID 136 (E): HA 4.210 4.210 3.921 0.289 RESID 136 (E): CA 58.100 58.100 58.562 -0.462 RESID 136 (E): CB 30.390 30.390 29.503 0.887 RESID 136 (E): H 8.470 8.470 8.581 -0.111 RESID 137 (A): N 119.360 119.360 121.701 -2.341 RESID 137 (A): HA 4.680 4.680 4.172 0.508 RESID 137 (A): CA 52.070 52.070 54.021 -1.951 RESID 137 (A): CB 21.170 21.170 18.912 2.258 RESID 137 (A): H 8.730 8.730 8.054 0.676 RESID 138 (R): N 117.660 117.660 116.572 1.088 RESID 138 (R): HA 5.110 5.110 4.659 0.451 RESID 138 (R): CA 55.070 55.070 55.518 -0.448 RESID 138 (R): CB 34.990 34.990 33.259 1.731 RESID 138 (R): H 7.050 7.050 8.031 -0.981 RESID 139 (S): N 115.710 115.710 115.048 0.662 RESID 139 (S): HA 4.870 4.870 4.933 -0.063 RESID 139 (S): CA 59.150 59.150 57.340 1.810 RESID 139 (S): CB 67.990 67.990 66.989 1.001 RESID 139 (S): H 9.380 9.380 9.183 0.197 RESID 140 (M): N 120.590 120.590 122.108 -1.518 RESID 140 (M): HA 4.870 4.870 4.478 0.392 RESID 140 (M): CA 53.450 53.450 53.998 -0.548 RESID 140 (M): CB 30.700 30.700 32.033 -1.333 RESID 140 (M): H 9.140 9.140 8.863 0.277 RESID 141 (L): N 127.060 127.060 124.423 2.637 RESID 141 (L): HA 4.990 4.990 4.893 0.097 RESID 141 (L): CA 52.270 52.270 53.758 -1.488 RESID 141 (L): CB 44.210 44.210 44.981 -0.771 RESID 141 (L): H 8.930 8.930 8.139 0.791 RESID 142 (L): N 122.560 122.560 123.895 -1.335 RESID 142 (L): HA 4.900 4.900 4.592 0.308 RESID 142 (L): CA 53.650 53.650 54.109 -0.459 RESID 142 (L): CB 43.880 43.880 43.918 -0.038 RESID 142 (L): H 9.150 9.150 8.287 0.863 RESID 143 (L): N 129.210 129.210 126.351 2.859 RESID 143 (L): HA 4.550 4.550 4.545 0.005 RESID 143 (L): CA 55.150 55.150 53.309 1.841 RESID 143 (L): CB 44.330 44.330 42.015 2.315 RESID 143 (L): H 9.250 9.250 8.266 0.984 RESID 144 (N): N 120.920 120.920 122.041 -1.121 RESID 144 (N): HA 4.990 4.990 4.854 0.136 RESID 144 (N): CA 52.910 52.910 52.986 -0.076 RESID 144 (N): CB 39.020 39.020 39.362 -0.342 RESID 144 (N): H 8.750 8.750 8.081 0.669 RESID 145 (L): N 125.560 125.560 122.356 3.204 RESID 145 (L): HA 4.660 4.660 4.498 0.162 RESID 145 (L): CA 53.700 53.700 54.140 -0.440 RESID 145 (L): CB 42.100 42.100 42.726 -0.626 RESID 145 (L): H 8.360 8.360 8.840 -0.480 RESID 146 (I): N 119.420 119.420 115.638 3.782 RESID 146 (I): HA 3.630 3.630 4.000 -0.370 RESID 146 (I): CA 64.560 64.560 63.844 0.716 RESID 146 (I): CB 35.570 35.570 38.120 -2.550 RESID 146 (I): H 8.620 8.620 8.270 0.350 RESID 147 (N): N 116.700 116.700 116.561 0.139 RESID 147 (N): HA 4.620 4.620 4.830 -0.210 RESID 147 (N): CA 53.700 53.700 52.800 0.900 RESID 147 (N): CB 38.310 38.310 40.026 -1.716 RESID 147 (N): H 8.590 8.590 8.234 0.356 RESID 148 (K): N 117.610 117.610 120.024 -2.414 RESID 148 (K): HA 4.510 4.510 4.515 -0.005 RESID 148 (K): CA 55.480 55.480 55.356 0.124 RESID 148 (K): CB 34.730 34.730 36.874 -2.144 RESID 148 (K): H 7.490 7.490 7.678 -0.188 RESID 149 (E): N 121.920 121.920 122.360 -0.440 RESID 149 (E): HA 5.070 5.070 4.618 0.452 RESID 149 (E): CA 55.350 55.350 55.209 0.141 RESID 149 (E): CB 31.640 31.640 31.761 -0.121 RESID 149 (E): H 8.370 8.370 8.528 -0.158 RESID 150 (I): N 121.390 121.390 121.676 -0.286 RESID 150 (I): HA 4.510 4.510 4.676 -0.166 RESID 150 (I): CA 59.350 59.350 59.457 -0.107 RESID 150 (I): CB 41.700 41.700 41.518 0.182 RESID 150 (I): H 8.620 8.620 8.849 -0.229 RESID 151 (K): N 125.050 125.050 122.997 2.053 RESID 151 (K): HA 5.160 5.160 4.513 0.647 RESID 151 (K): CA 55.180 55.180 55.401 -0.221 RESID 151 (K): CB 33.670 33.670 34.420 -0.750 RESID 151 (K): H 8.340 8.340 8.380 -0.040 RESID 152 (H): N 125.550 125.550 124.192 1.358 RESID 152 (H): HA 4.730 4.730 4.699 0.031 RESID 152 (H): CA 55.490 55.490 55.349 0.141 RESID 152 (H): CB 35.670 35.670 33.303 2.367 RESID 152 (H): H 9.100 9.100 8.375 0.725 RESID 153 (S): N 119.920 119.920 118.906 1.014 RESID 153 (S): HA 5.060 5.060 4.290 0.770 RESID 153 (S): CA 57.050 57.050 58.505 -1.456 RESID 153 (S): CB 62.510 62.510 63.764 -1.254 RESID 153 (S): H 8.100 8.100 7.732 0.368 RESID 154 (V): N 129.400 129.400 122.267 7.133 RESID 154 (V): HA 4.560 4.560 4.634 -0.074 RESID 154 (V): CA 60.640 60.640 59.650 0.990 RESID 154 (V): CB 35.610 35.610 35.747 -0.137 RESID 154 (V): H 9.290 9.290 8.975 0.315 RESID 155 (K): N 124.780 124.780 123.246 1.534 RESID 155 (K): HA 4.380 4.380 4.809 -0.429 RESID 155 (K): CA 58.280 58.280 55.661 2.619 RESID 155 (K): CB 33.620 33.620 33.615 0.005 RESID 155 (K): H 8.780 8.780 8.350 0.430 RESID 156 (N): N 122.160 122.160 122.763 -0.603 RESID 156 (N): HA 4.550 4.550 3.529 1.021 RESID 156 (N): CA 55.300 55.300 56.335 -1.035 RESID 156 (N): CB 36.920 36.920 38.135 -1.214 RESID 156 (N): H 8.480 8.480 8.756 -0.276 RESID 157 (T): N 104.530 104.530 108.921 -4.391 RESID 157 (T): HA 4.190 4.190 4.082 0.108 RESID 157 (T): CA 62.070 62.070 63.843 -1.773 RESID 157 (T): CB 68.360 68.360 68.461 -0.101 RESID 157 (T): H 7.060 7.060 8.189 -1.129 RESID 158 (E): N 119.560 119.560 120.257 -0.697 RESID 158 (E): HA 4.320 4.320 4.417 -0.097 RESID 158 (E): CA 56.260 56.260 58.319 -2.059 RESID 158 (E): CB 29.100 29.100 31.002 -1.902 RESID 158 (E): H 7.990 7.990 8.371 -0.381 RESID 159 (F): N 111.580 111.580 114.492 -2.912 RESID 159 (F): HA 5.660 5.660 4.869 0.791 RESID 159 (F): CA 56.060 56.060 56.021 0.039 RESID 159 (F): CB 42.290 42.290 41.257 1.033 RESID 159 (F): H 7.070 7.070 7.548 -0.478 RESID 160 (R): N 116.430 116.430 119.482 -3.052 RESID 160 (R): HA 4.740 4.740 4.616 0.124 RESID 160 (R): CA 53.860 53.860 53.612 0.248 RESID 160 (R): CB 33.740 33.740 34.776 -1.036 RESID 160 (R): H 8.950 8.950 9.111 -0.161 RESID 161 (K): N 123.140 123.140 123.509 -0.369 RESID 161 (K): HA 4.380 4.380 4.431 -0.051 RESID 161 (K): CA 58.220 58.220 56.339 1.881 RESID 161 (K): CB 33.830 33.830 33.108 0.722 RESID 161 (K): H 8.990 8.990 8.548 0.442 N HA C CA CB H RESID 99 (M): ----- -0.028 ----- 0.619 -1.632 ----- RESID 100 (G): 1.178 ----- ----- 0.862 ----- -0.062 RESID 101 (P): ----- -0.116 ----- 0.692 -0.816 ----- RESID 102 (K): -2.319 -0.067 ----- -0.024 0.065 0.063 RESID 103 (D): 1.067 0.175 ----- -1.389 0.426 -0.410 RESID 104 (I): 2.173 -0.108 ----- 0.499 -1.244 0.341 RESID 105 (V): 5.831 -0.005 ----- -0.645 0.397 -0.118 RESID 106 (D): 5.403 0.237 ----- -1.465 0.594 0.592 RESID 107 (P): ----- 0.121 ----- 0.913 2.327 ----- RESID 108 (A): -0.328 0.395 ----- -0.464 1.796 0.185 RESID 109 (T): 2.356 0.057 ----- -0.136 1.201 -0.040 RESID 110 (P): ----- 0.191 ----- -0.650 -0.874 ----- RESID 111 (Y): 2.295 0.090 ----- 0.190 -0.367 0.989 RESID 112 (P): ----- -0.210 ----- 1.156 -0.137 ----- RESID 113 (G): 0.600 ----- ----- -0.047 ----- 0.710 RESID 114 (D): -0.517 -0.188 ----- 1.328 -0.345 0.771 RESID 115 (K): -0.136 0.358 ----- -0.414 0.418 -0.099 RESID 116 (V): -1.144 0.653 ----- -1.215 0.744 0.200 RESID 117 (I): -5.175 0.200 ----- -0.647 0.209 0.678 RESID 118 (I): 0.907 0.089 ----- 0.432 -1.529 0.276 RESID 119 (T): 2.046 -0.016 ----- 0.575 -0.722 0.533 RESID 120 (E): -0.722 0.201 ----- -0.152 1.034 0.114 RESID 121 (G): -0.354 ----- ----- 0.095 ----- 0.418 RESID 122 (A): 1.079 -0.255 ----- 0.769 -0.225 0.316 RESID 123 (F): -2.779 0.096 ----- -0.606 -0.485 1.294 RESID 124 (E): -0.956 -0.716 ----- 1.043 -0.952 -0.567 RESID 125 (G): -0.277 ----- ----- 0.079 ----- 0.139 RESID 126 (F): -0.777 -0.156 ----- 1.405 -1.589 0.788 RESID 127 (Q): -2.192 0.185 ----- -1.034 0.101 -0.166 RESID 128 (A): -0.191 -0.382 ----- 0.670 2.020 -0.261 RESID 129 (I): 0.205 0.106 ----- 1.420 0.225 0.508 RESID 130 (F): 1.229 -0.423 ----- -0.463 1.437 0.958 RESID 131 (T): 4.222 0.229 ----- -0.255 -0.679 -1.108 RESID 132 (E): -4.328 0.076 ----- -1.026 -1.697 -1.010 RESID 133 (P): ----- 0.132 ----- 0.905 0.088 ----- RESID 134 (D): 2.137 0.428 ----- -3.394 0.001 0.146 RESID 135 (G): 1.251 ----- ----- -0.265 ----- 0.607 RESID 136 (E): -2.567 0.289 ----- -0.462 0.887 -0.111 RESID 137 (A): -2.341 0.508 ----- -1.951 2.258 0.676 RESID 138 (R): 1.088 0.451 ----- -0.448 1.731 -0.981 RESID 139 (S): 0.662 -0.063 ----- 1.810 1.001 0.197 RESID 140 (M): -1.518 0.392 ----- -0.548 -1.333 0.277 RESID 141 (L): 2.637 0.097 ----- -1.488 -0.771 0.791 RESID 142 (L): -1.335 0.308 ----- -0.459 -0.038 0.863 RESID 143 (L): 2.859 0.005 ----- 1.841 2.315 0.984 RESID 144 (N): -1.121 0.136 ----- -0.076 -0.342 0.669 RESID 145 (L): 3.204 0.162 ----- -0.440 -0.626 -0.480 RESID 146 (I): 3.782 -0.370 ----- 0.716 -2.550 0.350 RESID 147 (N): 0.139 -0.210 ----- 0.900 -1.716 0.356 RESID 148 (K): -2.414 -0.005 ----- 0.124 -2.144 -0.188 RESID 149 (E): -0.440 0.452 ----- 0.141 -0.121 -0.158 RESID 150 (I): -0.286 -0.166 ----- -0.107 0.182 -0.229 RESID 151 (K): 2.053 0.647 ----- -0.221 -0.750 -0.040 RESID 152 (H): 1.358 0.031 ----- 0.141 2.367 0.725 RESID 153 (S): 1.014 0.770 ----- -1.456 -1.254 0.368 RESID 154 (V): 7.133 -0.074 ----- 0.990 -0.137 0.315 RESID 155 (K): 1.534 -0.429 ----- 2.619 0.005 0.430 RESID 156 (N): -0.603 1.021 ----- -1.035 -1.214 -0.276 RESID 157 (T): -4.391 0.108 ----- -1.773 -0.101 -1.129 RESID 158 (E): -0.697 -0.097 ----- -2.059 -1.902 -0.381 RESID 159 (F): -2.912 0.791 ----- 0.039 1.033 -0.478 RESID 160 (R): -3.052 0.124 ----- 0.248 -1.036 -0.161 RESID 161 (K): -0.369 -0.051 ----- 1.881 0.722 0.442 DATA CS_STAT_INFO N RMS: 2.456 ppm Count: 57 Average Difference: -0.267 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 69 Average Difference: -0.124 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 64 Average Difference: 0.039 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 59 Average Difference: 0.062 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 57 Average Difference: -0.169 +/- 0.546 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.286 0.074 RESID 98 (A): CA 52.640 52.640 53.450 -0.810 RESID 98 (A): CB 19.420 19.420 19.341 0.079 RESID 99 (M): HA 4.560 4.560 4.593 -0.033 RESID 99 (M): CA 55.230 55.230 54.607 0.623 RESID 99 (M): CB 33.160 33.160 34.985 -1.825 RESID 100 (G): N 110.830 110.830 109.646 1.184 RESID 100 (G): CA 44.610 44.610 43.601 1.009 RESID 100 (G): H 8.390 8.390 8.575 -0.185 RESID 101 (P): HA 4.410 4.410 4.366 0.044 RESID 101 (P): CA 63.430 63.430 63.790 -0.360 RESID 101 (P): CB 32.210 32.210 32.014 0.196 RESID 102 (K): N 120.350 120.350 117.878 2.472 RESID 102 (K): HA 4.320 4.320 4.119 0.201 RESID 102 (K): CA 56.260 56.260 56.845 -0.585 RESID 102 (K): CB 33.000 33.000 32.521 0.479 RESID 102 (K): H 8.420 8.420 7.847 0.573 RESID 103 (D): N 120.730 120.730 116.694 4.036 RESID 103 (D): HA 4.590 4.590 4.406 0.184 RESID 103 (D): CA 54.550 54.550 54.702 -0.152 RESID 103 (D): CB 41.310 41.310 39.486 1.824 RESID 103 (D): H 8.190 8.190 7.810 0.380 RESID 104 (I): N 120.470 120.470 115.852 4.618 RESID 104 (I): HA 4.170 4.170 3.712 0.458 RESID 104 (I): CA 60.950 60.950 63.417 -2.467 RESID 104 (I): CB 38.840 38.840 38.174 0.666 RESID 104 (I): H 7.970 7.970 7.705 0.265 RESID 105 (V): N 124.660 124.660 118.748 5.912 RESID 105 (V): HA 4.090 4.090 4.143 -0.053 RESID 105 (V): CA 61.970 61.970 61.221 0.749 RESID 105 (V): CB 32.920 32.920 33.602 -0.682 RESID 105 (V): H 8.170 8.170 7.443 0.727 RESID 106 (D): N 126.470 126.470 124.418 2.052 RESID 106 (D): HA 4.870 4.870 4.953 -0.083 RESID 106 (D): CA 52.030 52.030 50.404 1.626 RESID 106 (D): CB 41.590 41.590 41.167 0.423 RESID 106 (D): H 8.480 8.480 8.470 0.010 RESID 107 (P): HA 4.410 4.410 4.501 -0.091 RESID 107 (P): CA 63.780 63.780 62.749 1.031 RESID 107 (P): CB 32.180 32.180 29.832 2.348 RESID 108 (A): N 122.170 122.170 124.146 -1.976 RESID 108 (A): HA 4.320 4.320 4.226 0.094 RESID 108 (A): CA 52.370 52.370 53.696 -1.326 RESID 108 (A): CB 19.330 19.330 19.075 0.255 RESID 108 (A): H 8.410 8.410 8.229 0.181 RESID 109 (T): N 117.030 117.030 116.122 0.908 RESID 109 (T): HA 4.270 4.270 4.457 -0.187 RESID 109 (T): CA 60.620 60.620 61.834 -1.214 RESID 109 (T): CB 70.150 70.150 69.079 1.071 RESID 109 (T): H 7.750 7.750 8.088 -0.338 RESID 110 (P): HA 4.450 4.450 4.462 -0.012 RESID 110 (P): CA 62.100 62.100 62.909 -0.809 RESID 110 (P): CB 31.430 31.430 32.479 -1.049 RESID 111 (Y): N 123.250 123.250 121.088 2.162 RESID 111 (Y): HA 4.770 4.770 4.678 0.092 RESID 111 (Y): CA 55.620 55.620 55.188 0.432 RESID 111 (Y): CB 39.240 39.240 39.391 -0.151 RESID 111 (Y): H 9.110 9.110 8.819 0.291 RESID 112 (P): HA 4.130 4.130 4.419 -0.289 RESID 112 (P): CA 64.710 64.710 63.861 0.849 RESID 112 (P): CB 31.530 31.530 31.616 -0.085 RESID 113 (G): N 114.380 114.380 114.289 0.091 RESID 113 (G): CA 44.930 44.930 45.036 -0.106 RESID 113 (G): H 9.260 9.260 8.465 0.795 RESID 114 (D): N 122.360 122.360 122.513 -0.153 RESID 114 (D): HA 4.710 4.710 4.853 -0.143 RESID 114 (D): CA 55.410 55.410 54.068 1.342 RESID 114 (D): CB 41.600 41.600 41.967 -0.367 RESID 114 (D): H 8.760 8.760 7.955 0.805 RESID 115 (K): N 120.640 120.640 119.547 1.093 RESID 115 (K): HA 4.990 4.990 4.554 0.436 RESID 115 (K): CA 56.370 56.370 56.586 -0.215 RESID 115 (K): CB 33.540 33.540 33.206 0.334 RESID 115 (K): H 8.490 8.490 8.419 0.071 RESID 116 (V): N 116.490 116.490 117.429 -0.939 RESID 116 (V): HA 5.240 5.240 4.539 0.701 RESID 116 (V): CA 58.300 58.300 59.197 -0.897 RESID 116 (V): CB 36.040 36.040 34.996 1.044 RESID 116 (V): H 9.170 9.170 8.927 0.243 RESID 117 (I): N 118.710 118.710 122.535 -3.825 RESID 117 (I): HA 5.130 5.130 5.084 0.046 RESID 117 (I): CA 57.800 57.800 58.183 -0.383 RESID 117 (I): CB 42.470 42.470 42.523 -0.053 RESID 117 (I): H 9.200 9.200 8.293 0.907 RESID 118 (I): N 128.230 128.230 127.270 0.960 RESID 118 (I): HA 4.620 4.620 4.478 0.142 RESID 118 (I): CA 62.150 62.150 59.958 2.192 RESID 118 (I): CB 37.210 37.210 37.255 -0.045 RESID 118 (I): H 8.450 8.450 8.521 -0.071 RESID 119 (T): N 120.310 120.310 117.121 3.189 RESID 119 (T): HA 4.530 4.530 4.547 -0.017 RESID 119 (T): CA 62.520 62.520 60.917 1.603 RESID 119 (T): CB 69.070 69.070 70.052 -0.982 RESID 119 (T): H 9.300 9.300 8.438 0.862 RESID 120 (E): N 119.290 119.290 119.216 0.074 RESID 120 (E): HA 4.750 4.750 4.984 -0.234 RESID 120 (E): CA 55.440 55.440 55.455 -0.015 RESID 120 (E): CB 34.540 34.540 33.149 1.391 RESID 120 (E): H 7.550 7.550 7.488 0.062 RESID 121 (G): N 107.370 107.370 108.999 -1.629 RESID 121 (G): CA 44.720 44.720 44.777 -0.057 RESID 121 (G): H 8.720 8.720 8.239 0.481 RESID 122 (A): N 124.040 124.040 122.330 1.710 RESID 122 (A): HA 3.870 3.870 4.482 -0.612 RESID 122 (A): CA 54.750 54.750 53.547 1.203 RESID 122 (A): CB 18.390 18.390 18.803 -0.413 RESID 122 (A): H 8.710 8.710 8.519 0.191 RESID 123 (F): N 114.380 114.380 117.236 -2.856 RESID 123 (F): HA 4.470 4.470 4.718 -0.248 RESID 123 (F): CA 56.270 56.270 57.679 -1.409 RESID 123 (F): CB 37.990 37.990 39.012 -1.022 RESID 123 (F): H 9.010 9.010 8.152 0.858 RESID 124 (E): N 119.730 119.730 120.166 -0.436 RESID 124 (E): HA 3.440 3.440 3.914 -0.474 RESID 124 (E): CA 58.910 58.910 57.683 1.227 RESID 124 (E): CB 29.120 29.120 29.537 -0.417 RESID 124 (E): H 7.230 7.230 7.204 0.026 RESID 125 (G): N 114.210 114.210 111.801 2.409 RESID 125 (G): CA 45.120 45.120 45.108 0.012 RESID 125 (G): H 8.970 8.970 8.394 0.576 RESID 126 (F): N 120.870 120.870 120.928 -0.058 RESID 126 (F): HA 4.620 4.620 4.812 -0.192 RESID 126 (F): CA 58.620 58.620 55.717 2.903 RESID 126 (F): CB 38.960 38.960 39.968 -1.008 RESID 126 (F): H 8.520 8.520 7.472 1.048 RESID 127 (Q): N 119.760 119.760 119.357 0.403 RESID 127 (Q): HA 5.190 5.190 5.542 -0.352 RESID 127 (Q): CA 55.020 55.020 54.671 0.349 RESID 127 (Q): CB 30.390 30.390 31.989 -1.599 RESID 127 (Q): H 8.680 8.680 8.906 -0.226 RESID 128 (A): N 123.160 123.160 122.827 0.333 RESID 128 (A): HA 5.010 5.010 5.212 -0.202 RESID 128 (A): CA 50.570 50.570 50.178 0.392 RESID 128 (A): CB 25.070 25.070 22.844 2.226 RESID 128 (A): H 8.970 8.970 9.081 -0.111 RESID 129 (I): N 118.580 118.580 118.659 -0.079 RESID 129 (I): HA 4.890 4.890 4.959 -0.069 RESID 129 (I): CA 58.850 58.850 57.314 1.536 RESID 129 (I): CB 40.780 40.780 40.033 0.747 RESID 129 (I): H 8.350 8.350 7.858 0.492 RESID 130 (F): N 127.460 127.460 126.550 0.910 RESID 130 (F): HA 4.310 4.310 4.650 -0.340 RESID 130 (F): CA 58.530 58.530 59.347 -0.817 RESID 130 (F): CB 39.280 39.280 38.021 1.259 RESID 130 (F): H 9.100 9.100 8.256 0.844 RESID 131 (T): N 120.740 120.740 117.538 3.202 RESID 131 (T): HA 4.510 4.510 4.213 0.297 RESID 131 (T): CA 63.180 63.180 63.919 -0.739 RESID 131 (T): CB 69.170 69.170 69.783 -0.613 RESID 131 (T): H 7.860 7.860 8.807 -0.947 RESID 132 (E): N 116.170 116.170 120.130 -3.960 RESID 132 (E): HA 4.570 4.570 4.582 -0.012 RESID 132 (E): CA 54.720 54.720 55.773 -1.054 RESID 132 (E): CB 29.420 29.420 31.600 -2.180 RESID 132 (E): H 6.760 6.760 7.681 -0.921 RESID 133 (P): HA 4.780 4.780 4.666 0.114 RESID 133 (P): CA 63.560 63.560 62.718 0.842 RESID 133 (P): CB 32.690 32.690 32.510 0.180 RESID 134 (D): N 123.840 123.840 122.351 1.489 RESID 134 (D): HA 4.900 4.900 4.450 0.450 RESID 134 (D): CA 52.270 52.270 55.737 -3.467 RESID 134 (D): CB 41.480 41.480 41.505 -0.025 RESID 134 (D): H 8.650 8.650 8.564 0.086 RESID 135 (G): N 108.760 108.760 106.168 2.592 RESID 135 (G): CA 44.790 44.790 45.036 -0.246 RESID 135 (G): H 8.100 8.100 7.424 0.676 RESID 136 (E): N 117.700 117.700 118.278 -0.578 RESID 136 (E): HA 4.210 4.210 4.113 0.097 RESID 136 (E): CA 58.100 58.100 58.218 -0.118 RESID 136 (E): CB 30.390 30.390 29.985 0.405 RESID 136 (E): H 8.470 8.470 8.603 -0.133 RESID 137 (A): N 119.360 119.360 122.130 -2.770 RESID 137 (A): HA 4.680 4.680 4.217 0.463 RESID 137 (A): CA 52.070 52.070 53.968 -1.898 RESID 137 (A): CB 21.170 21.170 19.179 1.991 RESID 137 (A): H 8.730 8.730 8.025 0.705 RESID 138 (R): N 117.660 117.660 116.760 0.900 RESID 138 (R): HA 5.110 5.110 4.562 0.548 RESID 138 (R): CA 55.070 55.070 55.475 -0.405 RESID 138 (R): CB 34.990 34.990 33.076 1.914 RESID 138 (R): H 7.050 7.050 8.051 -1.001 RESID 139 (S): N 115.710 115.710 115.974 -0.264 RESID 139 (S): HA 4.870 4.870 4.947 -0.077 RESID 139 (S): CA 59.150 59.150 57.790 1.360 RESID 139 (S): CB 67.990 67.990 67.355 0.635 RESID 139 (S): H 9.380 9.380 8.383 0.997 RESID 140 (M): N 120.590 120.590 122.122 -1.532 RESID 140 (M): HA 4.870 4.870 4.532 0.338 RESID 140 (M): CA 53.450 53.450 55.408 -1.958 RESID 140 (M): CB 30.700 30.700 33.968 -3.268 RESID 140 (M): H 9.140 9.140 8.691 0.449 RESID 141 (L): N 127.060 127.060 123.203 3.857 RESID 141 (L): HA 4.990 4.990 4.858 0.132 RESID 141 (L): CA 52.270 52.270 53.535 -1.265 RESID 141 (L): CB 44.210 44.210 45.332 -1.122 RESID 141 (L): H 8.930 8.930 8.353 0.577 RESID 142 (L): N 122.560 122.560 122.981 -0.421 RESID 142 (L): HA 4.900 4.900 4.598 0.302 RESID 142 (L): CA 53.650 53.650 54.030 -0.380 RESID 142 (L): CB 43.880 43.880 44.031 -0.151 RESID 142 (L): H 9.150 9.150 8.266 0.884 RESID 143 (L): N 129.210 129.210 125.982 3.228 RESID 143 (L): HA 4.550 4.550 4.512 0.038 RESID 143 (L): CA 55.150 55.150 53.454 1.696 RESID 143 (L): CB 44.330 44.330 41.679 2.651 RESID 143 (L): H 9.250 9.250 8.449 0.801 RESID 144 (N): N 120.920 120.920 123.167 -2.247 RESID 144 (N): HA 4.990 4.990 4.733 0.257 RESID 144 (N): CA 52.910 52.910 52.481 0.429 RESID 144 (N): CB 39.020 39.020 38.864 0.156 RESID 144 (N): H 8.750 8.750 8.178 0.572 RESID 145 (L): N 125.560 125.560 123.352 2.208 RESID 145 (L): HA 4.660 4.660 4.528 0.132 RESID 145 (L): CA 53.700 53.700 52.830 0.870 RESID 145 (L): CB 42.100 42.100 43.541 -1.441 RESID 145 (L): H 8.360 8.360 8.432 -0.072 RESID 146 (I): N 119.420 119.420 120.272 -0.852 RESID 146 (I): HA 3.630 3.630 3.597 0.033 RESID 146 (I): CA 64.560 64.560 63.422 1.138 RESID 146 (I): CB 35.570 35.570 38.129 -2.558 RESID 146 (I): H 8.620 8.620 8.334 0.286 RESID 147 (N): N 116.700 116.700 118.624 -1.924 RESID 147 (N): HA 4.620 4.620 4.635 -0.015 RESID 147 (N): CA 53.700 53.700 54.653 -0.953 RESID 147 (N): CB 38.310 38.310 38.938 -0.628 RESID 147 (N): H 8.590 8.590 8.295 0.295 RESID 148 (K): N 117.610 117.610 115.427 2.183 RESID 148 (K): HA 4.510 4.510 4.478 0.032 RESID 148 (K): CA 55.480 55.480 55.340 0.140 RESID 148 (K): CB 34.730 34.730 35.340 -0.610 RESID 148 (K): H 7.490 7.490 7.639 -0.149 RESID 149 (E): N 121.920 121.920 120.731 1.189 RESID 149 (E): HA 5.070 5.070 4.480 0.590 RESID 149 (E): CA 55.350 55.350 56.000 -0.650 RESID 149 (E): CB 31.640 31.640 30.871 0.769 RESID 149 (E): H 8.370 8.370 8.529 -0.159 RESID 150 (I): N 121.390 121.390 119.646 1.744 RESID 150 (I): HA 4.510 4.510 4.724 -0.214 RESID 150 (I): CA 59.350 59.350 59.237 0.113 RESID 150 (I): CB 41.700 41.700 41.984 -0.284 RESID 150 (I): H 8.620 8.620 8.572 0.048 RESID 151 (K): N 125.050 125.050 121.110 3.940 RESID 151 (K): HA 5.160 5.160 4.580 0.580 RESID 151 (K): CA 55.180 55.180 55.198 -0.018 RESID 151 (K): CB 33.670 33.670 34.555 -0.885 RESID 151 (K): H 8.340 8.340 8.274 0.066 RESID 152 (H): N 125.550 125.550 123.871 1.679 RESID 152 (H): HA 4.730 4.730 4.738 -0.008 RESID 152 (H): CA 55.490 55.490 55.400 0.090 RESID 152 (H): CB 35.670 35.670 33.620 2.050 RESID 152 (H): H 9.100 9.100 8.732 0.368 RESID 153 (S): N 119.920 119.920 120.448 -0.528 RESID 153 (S): HA 5.060 5.060 4.365 0.695 RESID 153 (S): CA 57.050 57.050 58.317 -1.267 RESID 153 (S): CB 62.510 62.510 63.669 -1.159 RESID 153 (S): H 8.100 8.100 7.991 0.109 RESID 154 (V): N 129.400 129.400 124.312 5.088 RESID 154 (V): HA 4.560 4.560 4.559 0.001 RESID 154 (V): CA 60.640 60.640 59.931 0.709 RESID 154 (V): CB 35.610 35.610 35.803 -0.193 RESID 154 (V): H 9.290 9.290 8.365 0.925 RESID 155 (K): N 124.780 124.780 125.431 -0.651 RESID 155 (K): HA 4.380 4.380 4.438 -0.058 RESID 155 (K): CA 58.280 58.280 57.024 1.256 RESID 155 (K): CB 33.620 33.620 33.215 0.405 RESID 155 (K): H 8.780 8.780 8.163 0.617 RESID 156 (N): N 122.160 122.160 119.499 2.661 RESID 156 (N): HA 4.550 4.550 3.209 1.341 RESID 156 (N): CA 55.300 55.300 55.857 -0.557 RESID 156 (N): CB 36.920 36.920 38.577 -1.657 RESID 156 (N): H 8.480 8.480 8.299 0.181 RESID 157 (T): N 104.530 104.530 108.772 -4.242 RESID 157 (T): HA 4.190 4.190 4.036 0.154 RESID 157 (T): CA 62.070 62.070 64.149 -2.079 RESID 157 (T): CB 68.360 68.360 68.706 -0.346 RESID 157 (T): H 7.060 7.060 8.200 -1.140 RESID 158 (E): N 119.560 119.560 119.732 -0.172 RESID 158 (E): HA 4.320 4.320 4.409 -0.089 RESID 158 (E): CA 56.260 56.260 58.088 -1.828 RESID 158 (E): CB 29.100 29.100 30.843 -1.743 RESID 158 (E): H 7.990 7.990 7.692 0.298 RESID 159 (F): N 111.580 111.580 115.798 -4.218 RESID 159 (F): HA 5.660 5.660 5.183 0.477 RESID 159 (F): CA 56.060 56.060 55.660 0.400 RESID 159 (F): CB 42.290 42.290 42.139 0.151 RESID 159 (F): H 7.070 7.070 7.143 -0.073 RESID 160 (R): N 116.430 116.430 120.010 -3.580 RESID 160 (R): HA 4.740 4.740 4.687 0.053 RESID 160 (R): CA 53.860 53.860 54.399 -0.539 RESID 160 (R): CB 33.740 33.740 34.921 -1.181 RESID 160 (R): H 8.950 8.950 8.438 0.512 RESID 161 (K): N 123.140 123.140 124.360 -1.220 RESID 161 (K): HA 4.380 4.380 4.433 -0.053 RESID 161 (K): CA 58.220 58.220 56.580 1.640 RESID 161 (K): CB 33.830 33.830 32.913 0.917 RESID 161 (K): H 8.990 8.990 8.611 0.379 N HA C CA CB H RESID 99 (M): ----- -0.033 ----- 0.623 -1.825 ----- RESID 100 (G): 1.184 ----- ----- 1.009 ----- -0.185 RESID 101 (P): ----- 0.044 ----- -0.360 0.196 ----- RESID 102 (K): 2.472 0.201 ----- -0.585 0.479 0.573 RESID 103 (D): 4.036 0.184 ----- -0.152 1.824 0.380 RESID 104 (I): 4.618 0.458 ----- -2.467 0.666 0.265 RESID 105 (V): 5.912 -0.053 ----- 0.749 -0.682 0.727 RESID 106 (D): 2.052 -0.083 ----- 1.626 0.423 0.010 RESID 107 (P): ----- -0.091 ----- 1.031 2.348 ----- RESID 108 (A): -1.976 0.094 ----- -1.326 0.255 0.181 RESID 109 (T): 0.908 -0.187 ----- -1.214 1.071 -0.338 RESID 110 (P): ----- -0.012 ----- -0.809 -1.049 ----- RESID 111 (Y): 2.162 0.092 ----- 0.432 -0.151 0.291 RESID 112 (P): ----- -0.289 ----- 0.849 -0.085 ----- RESID 113 (G): 0.091 ----- ----- -0.106 ----- 0.795 RESID 114 (D): -0.153 -0.143 ----- 1.342 -0.367 0.805 RESID 115 (K): 1.093 0.436 ----- -0.215 0.334 0.071 RESID 116 (V): -0.939 0.701 ----- -0.897 1.044 0.243 RESID 117 (I): -3.825 0.046 ----- -0.383 -0.053 0.907 RESID 118 (I): 0.960 0.142 ----- 2.192 -0.045 -0.071 RESID 119 (T): 3.189 -0.017 ----- 1.603 -0.982 0.862 RESID 120 (E): 0.074 -0.234 ----- -0.015 1.391 0.062 RESID 121 (G): -1.629 ----- ----- -0.057 ----- 0.481 RESID 122 (A): 1.710 -0.612 ----- 1.203 -0.413 0.191 RESID 123 (F): -2.856 -0.248 ----- -1.409 -1.022 0.858 RESID 124 (E): -0.436 -0.474 ----- 1.227 -0.417 0.026 RESID 125 (G): 2.409 ----- ----- 0.012 ----- 0.576 RESID 126 (F): -0.058 -0.192 ----- 2.903 -1.008 1.048 RESID 127 (Q): 0.403 -0.352 ----- 0.349 -1.599 -0.226 RESID 128 (A): 0.333 -0.202 ----- 0.392 2.226 -0.111 RESID 129 (I): -0.079 -0.069 ----- 1.536 0.747 0.492 RESID 130 (F): 0.910 -0.340 ----- -0.817 1.259 0.844 RESID 131 (T): 3.202 0.297 ----- -0.739 -0.613 -0.947 RESID 132 (E): -3.960 -0.012 ----- -1.054 -2.180 -0.921 RESID 133 (P): ----- 0.114 ----- 0.842 0.180 ----- RESID 134 (D): 1.489 0.450 ----- -3.467 -0.025 0.086 RESID 135 (G): 2.592 ----- ----- -0.246 ----- 0.676 RESID 136 (E): -0.578 0.097 ----- -0.118 0.405 -0.133 RESID 137 (A): -2.770 0.463 ----- -1.898 1.991 0.705 RESID 138 (R): 0.900 0.548 ----- -0.405 1.914 -1.001 RESID 139 (S): -0.264 -0.077 ----- 1.360 0.635 0.997 RESID 140 (M): -1.532 0.338 ----- -1.958 -3.268 0.449 RESID 141 (L): 3.857 0.132 ----- -1.265 -1.122 0.577 RESID 142 (L): -0.421 0.302 ----- -0.380 -0.151 0.884 RESID 143 (L): 3.228 0.038 ----- 1.696 2.651 0.801 RESID 144 (N): -2.247 0.257 ----- 0.429 0.156 0.572 RESID 145 (L): 2.208 0.132 ----- 0.870 -1.441 -0.072 RESID 146 (I): -0.852 0.033 ----- 1.138 -2.558 0.286 RESID 147 (N): -1.924 -0.015 ----- -0.953 -0.628 0.295 RESID 148 (K): 2.183 0.032 ----- 0.140 -0.610 -0.149 RESID 149 (E): 1.189 0.590 ----- -0.650 0.769 -0.159 RESID 150 (I): 1.744 -0.214 ----- 0.113 -0.284 0.048 RESID 151 (K): 3.940 0.580 ----- -0.018 -0.885 0.066 RESID 152 (H): 1.679 -0.008 ----- 0.090 2.050 0.368 RESID 153 (S): -0.528 0.695 ----- -1.267 -1.159 0.109 RESID 154 (V): 5.088 0.001 ----- 0.709 -0.193 0.925 RESID 155 (K): -0.651 -0.058 ----- 1.256 0.405 0.617 RESID 156 (N): 2.661 1.341 ----- -0.557 -1.657 0.181 RESID 157 (T): -4.242 0.154 ----- -2.079 -0.346 -1.140 RESID 158 (E): -0.172 -0.089 ----- -1.828 -1.743 0.298 RESID 159 (F): -4.218 0.477 ----- 0.400 0.151 -0.073 RESID 160 (R): -3.580 0.053 ----- -0.539 -1.181 0.512 RESID 161 (K): -1.220 -0.053 ----- 1.640 0.917 0.379 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 57 Average Difference: -0.515 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 69 Average Difference: -0.115 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 64 Average Difference: 0.020 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 59 Average Difference: 0.054 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 57 Average Difference: -0.263 +/- 0.504 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.424 -0.064 RESID 98 (A): CA 52.640 52.640 52.281 0.359 RESID 98 (A): CB 19.420 19.420 19.647 -0.227 RESID 99 (M): HA 4.560 4.560 4.608 -0.048 RESID 99 (M): CA 55.230 55.230 55.107 0.123 RESID 99 (M): CB 33.160 33.160 34.150 -0.990 RESID 100 (G): N 110.830 110.830 111.006 -0.176 RESID 100 (G): CA 44.610 44.610 44.031 0.579 RESID 100 (G): H 8.390 8.390 8.351 0.039 RESID 101 (P): HA 4.410 4.410 4.501 -0.091 RESID 101 (P): CA 63.430 63.430 62.477 0.952 RESID 101 (P): CB 32.210 32.210 33.368 -1.158 RESID 102 (K): N 120.350 120.350 122.613 -2.263 RESID 102 (K): HA 4.320 4.320 4.371 -0.051 RESID 102 (K): CA 56.260 56.260 56.036 0.224 RESID 102 (K): CB 33.000 33.000 33.195 -0.195 RESID 102 (K): H 8.420 8.420 8.233 0.187 RESID 103 (D): N 120.730 120.730 124.806 -4.076 RESID 103 (D): HA 4.590 4.590 4.649 -0.059 RESID 103 (D): CA 54.550 54.550 54.382 0.168 RESID 103 (D): CB 41.310 41.310 41.750 -0.440 RESID 103 (D): H 8.190 8.190 8.541 -0.351 RESID 104 (I): N 120.470 120.470 121.501 -1.031 RESID 104 (I): HA 4.170 4.170 4.355 -0.185 RESID 104 (I): CA 60.950 60.950 60.888 0.062 RESID 104 (I): CB 38.840 38.840 39.538 -0.698 RESID 104 (I): H 7.970 7.970 7.904 0.066 RESID 105 (V): N 124.660 124.660 124.306 0.354 RESID 105 (V): HA 4.090 4.090 3.873 0.217 RESID 105 (V): CA 61.970 61.970 62.462 -0.492 RESID 105 (V): CB 32.920 32.920 32.533 0.387 RESID 105 (V): H 8.170 8.170 8.298 -0.128 RESID 106 (D): N 126.470 126.470 127.910 -1.440 RESID 106 (D): HA 4.870 4.870 4.748 0.122 RESID 106 (D): CA 52.030 52.030 52.913 -0.883 RESID 106 (D): CB 41.590 41.590 41.732 -0.142 RESID 106 (D): H 8.480 8.480 8.260 0.220 RESID 107 (P): HA 4.410 4.410 4.630 -0.220 RESID 107 (P): CA 63.780 63.780 62.979 0.801 RESID 107 (P): CB 32.180 32.180 30.102 2.079 RESID 108 (A): N 122.170 122.170 122.833 -0.663 RESID 108 (A): HA 4.320 4.320 4.182 0.138 RESID 108 (A): CA 52.370 52.370 53.206 -0.836 RESID 108 (A): CB 19.330 19.330 19.088 0.242 RESID 108 (A): H 8.410 8.410 8.076 0.334 RESID 109 (T): N 117.030 117.030 116.172 0.858 RESID 109 (T): HA 4.270 4.270 4.314 -0.044 RESID 109 (T): CA 60.620 60.620 61.012 -0.392 RESID 109 (T): CB 70.150 70.150 68.530 1.620 RESID 109 (T): H 7.750 7.750 8.007 -0.257 RESID 110 (P): HA 4.450 4.450 4.134 0.316 RESID 110 (P): CA 62.100 62.100 62.551 -0.451 RESID 110 (P): CB 31.430 31.430 31.969 -0.539 RESID 111 (Y): N 123.250 123.250 120.787 2.463 RESID 111 (Y): HA 4.770 4.770 4.658 0.112 RESID 111 (Y): CA 55.620 55.620 55.068 0.552 RESID 111 (Y): CB 39.240 39.240 39.121 0.119 RESID 111 (Y): H 9.110 9.110 7.832 1.278 RESID 112 (P): HA 4.130 4.130 4.481 -0.351 RESID 112 (P): CA 64.710 64.710 63.795 0.915 RESID 112 (P): CB 31.530 31.530 31.738 -0.208 RESID 113 (G): N 114.380 114.380 113.910 0.470 RESID 113 (G): CA 44.930 44.930 44.972 -0.042 RESID 113 (G): H 9.260 9.260 8.531 0.729 RESID 114 (D): N 122.360 122.360 122.815 -0.455 RESID 114 (D): HA 4.710 4.710 4.925 -0.215 RESID 114 (D): CA 55.410 55.410 53.925 1.485 RESID 114 (D): CB 41.600 41.600 41.978 -0.378 RESID 114 (D): H 8.760 8.760 8.012 0.748 RESID 115 (K): N 120.640 120.640 120.209 0.431 RESID 115 (K): HA 4.990 4.990 4.555 0.435 RESID 115 (K): CA 56.370 56.370 57.041 -0.671 RESID 115 (K): CB 33.540 33.540 33.197 0.343 RESID 115 (K): H 8.490 8.490 8.518 -0.028 RESID 116 (V): N 116.490 116.490 116.786 -0.296 RESID 116 (V): HA 5.240 5.240 4.506 0.734 RESID 116 (V): CA 58.300 58.300 60.285 -1.985 RESID 116 (V): CB 36.040 36.040 35.555 0.485 RESID 116 (V): H 9.170 9.170 8.819 0.351 RESID 117 (I): N 118.710 118.710 123.436 -4.726 RESID 117 (I): HA 5.130 5.130 4.983 0.147 RESID 117 (I): CA 57.800 57.800 58.416 -0.616 RESID 117 (I): CB 42.470 42.470 42.288 0.182 RESID 117 (I): H 9.200 9.200 8.277 0.923 RESID 118 (I): N 128.230 128.230 128.396 -0.166 RESID 118 (I): HA 4.620 4.620 4.492 0.128 RESID 118 (I): CA 62.150 62.150 61.697 0.453 RESID 118 (I): CB 37.210 37.210 38.738 -1.528 RESID 118 (I): H 8.450 8.450 8.212 0.238 RESID 119 (T): N 120.310 120.310 118.628 1.682 RESID 119 (T): HA 4.530 4.530 4.449 0.081 RESID 119 (T): CA 62.520 62.520 61.743 0.777 RESID 119 (T): CB 69.070 69.070 69.780 -0.710 RESID 119 (T): H 9.300 9.300 8.746 0.554 RESID 120 (E): N 119.290 119.290 120.436 -1.146 RESID 120 (E): HA 4.750 4.750 4.532 0.218 RESID 120 (E): CA 55.440 55.440 55.703 -0.263 RESID 120 (E): CB 34.540 34.540 33.460 1.080 RESID 120 (E): H 7.550 7.550 7.413 0.137 RESID 121 (G): N 107.370 107.370 107.757 -0.387 RESID 121 (G): CA 44.720 44.720 44.559 0.161 RESID 121 (G): H 8.720 8.720 8.229 0.491 RESID 122 (A): N 124.040 124.040 122.160 1.880 RESID 122 (A): HA 3.870 3.870 4.101 -0.231 RESID 122 (A): CA 54.750 54.750 53.580 1.170 RESID 122 (A): CB 18.390 18.390 18.806 -0.416 RESID 122 (A): H 8.710 8.710 8.301 0.409 RESID 123 (F): N 114.380 114.380 116.502 -2.122 RESID 123 (F): HA 4.470 4.470 4.606 -0.136 RESID 123 (F): CA 56.270 56.270 57.595 -1.325 RESID 123 (F): CB 37.990 37.990 38.673 -0.683 RESID 123 (F): H 9.010 9.010 7.737 1.273 RESID 124 (E): N 119.730 119.730 120.225 -0.495 RESID 124 (E): HA 3.440 3.440 3.795 -0.355 RESID 124 (E): CA 58.910 58.910 57.834 1.076 RESID 124 (E): CB 29.120 29.120 29.790 -0.670 RESID 124 (E): H 7.230 7.230 7.328 -0.098 RESID 125 (G): N 114.210 114.210 114.431 -0.221 RESID 125 (G): CA 45.120 45.120 44.948 0.172 RESID 125 (G): H 8.970 8.970 8.567 0.403 RESID 126 (F): N 120.870 120.870 121.374 -0.504 RESID 126 (F): HA 4.620 4.620 4.838 -0.218 RESID 126 (F): CA 58.620 58.620 55.572 3.048 RESID 126 (F): CB 38.960 38.960 39.843 -0.883 RESID 126 (F): H 8.520 8.520 7.529 0.991 RESID 127 (Q): N 119.760 119.760 119.937 -0.177 RESID 127 (Q): HA 5.190 5.190 5.341 -0.151 RESID 127 (Q): CA 55.020 55.020 55.056 -0.036 RESID 127 (Q): CB 30.390 30.390 31.265 -0.875 RESID 127 (Q): H 8.680 8.680 8.778 -0.098 RESID 128 (A): N 123.160 123.160 124.214 -1.054 RESID 128 (A): HA 5.010 5.010 5.302 -0.292 RESID 128 (A): CA 50.570 50.570 50.021 0.549 RESID 128 (A): CB 25.070 25.070 22.944 2.126 RESID 128 (A): H 8.970 8.970 9.110 -0.140 RESID 129 (I): N 118.580 118.580 118.593 -0.013 RESID 129 (I): HA 4.890 4.890 4.791 0.099 RESID 129 (I): CA 58.850 58.850 57.391 1.459 RESID 129 (I): CB 40.780 40.780 39.974 0.806 RESID 129 (I): H 8.350 8.350 7.862 0.488 RESID 130 (F): N 127.460 127.460 126.850 0.610 RESID 130 (F): HA 4.310 4.310 4.751 -0.441 RESID 130 (F): CA 58.530 58.530 58.948 -0.418 RESID 130 (F): CB 39.280 39.280 38.025 1.255 RESID 130 (F): H 9.100 9.100 8.240 0.860 RESID 131 (T): N 120.740 120.740 117.331 3.409 RESID 131 (T): HA 4.510 4.510 4.229 0.281 RESID 131 (T): CA 63.180 63.180 63.738 -0.558 RESID 131 (T): CB 69.170 69.170 69.791 -0.621 RESID 131 (T): H 7.860 7.860 8.901 -1.041 RESID 132 (E): N 116.170 116.170 119.937 -3.767 RESID 132 (E): HA 4.570 4.570 4.565 0.005 RESID 132 (E): CA 54.720 54.720 55.743 -1.023 RESID 132 (E): CB 29.420 29.420 31.375 -1.955 RESID 132 (E): H 6.760 6.760 7.697 -0.937 RESID 133 (P): HA 4.780 4.780 4.668 0.112 RESID 133 (P): CA 63.560 63.560 62.735 0.825 RESID 133 (P): CB 32.690 32.690 32.564 0.126 RESID 134 (D): N 123.840 123.840 121.909 1.931 RESID 134 (D): HA 4.900 4.900 4.494 0.406 RESID 134 (D): CA 52.270 52.270 55.604 -3.334 RESID 134 (D): CB 41.480 41.480 41.493 -0.013 RESID 134 (D): H 8.650 8.650 8.518 0.132 RESID 135 (G): N 108.760 108.760 106.598 2.162 RESID 135 (G): CA 44.790 44.790 45.109 -0.319 RESID 135 (G): H 8.100 8.100 7.426 0.674 RESID 136 (E): N 117.700 117.700 118.911 -1.211 RESID 136 (E): HA 4.210 4.210 4.015 0.195 RESID 136 (E): CA 58.100 58.100 58.505 -0.406 RESID 136 (E): CB 30.390 30.390 29.749 0.641 RESID 136 (E): H 8.470 8.470 8.706 -0.236 RESID 137 (A): N 119.360 119.360 121.632 -2.272 RESID 137 (A): HA 4.680 4.680 4.191 0.489 RESID 137 (A): CA 52.070 52.070 53.956 -1.886 RESID 137 (A): CB 21.170 21.170 18.970 2.200 RESID 137 (A): H 8.730 8.730 7.968 0.762 RESID 138 (R): N 117.660 117.660 117.093 0.567 RESID 138 (R): HA 5.110 5.110 4.765 0.345 RESID 138 (R): CA 55.070 55.070 55.677 -0.607 RESID 138 (R): CB 34.990 34.990 32.753 2.237 RESID 138 (R): H 7.050 7.050 8.095 -1.045 RESID 139 (S): N 115.710 115.710 115.338 0.372 RESID 139 (S): HA 4.870 4.870 4.973 -0.103 RESID 139 (S): CA 59.150 59.150 57.145 2.005 RESID 139 (S): CB 67.990 67.990 67.045 0.945 RESID 139 (S): H 9.380 9.380 9.090 0.290 RESID 140 (M): N 120.590 120.590 122.068 -1.478 RESID 140 (M): HA 4.870 4.870 4.481 0.389 RESID 140 (M): CA 53.450 53.450 54.014 -0.563 RESID 140 (M): CB 30.700 30.700 32.053 -1.353 RESID 140 (M): H 9.140 9.140 8.850 0.290 RESID 141 (L): N 127.060 127.060 124.680 2.380 RESID 141 (L): HA 4.990 4.990 4.792 0.198 RESID 141 (L): CA 52.270 52.270 53.775 -1.505 RESID 141 (L): CB 44.210 44.210 44.748 -0.539 RESID 141 (L): H 8.930 8.930 8.081 0.849 RESID 142 (L): N 122.560 122.560 123.873 -1.313 RESID 142 (L): HA 4.900 4.900 4.718 0.182 RESID 142 (L): CA 53.650 53.650 53.244 0.406 RESID 142 (L): CB 43.880 43.880 43.841 0.039 RESID 142 (L): H 9.150 9.150 8.131 1.019 RESID 143 (L): N 129.210 129.210 127.638 1.572 RESID 143 (L): HA 4.550 4.550 4.606 -0.056 RESID 143 (L): CA 55.150 55.150 53.288 1.862 RESID 143 (L): CB 44.330 44.330 41.905 2.425 RESID 143 (L): H 9.250 9.250 7.958 1.292 RESID 144 (N): N 120.920 120.920 122.392 -1.472 RESID 144 (N): HA 4.990 4.990 4.683 0.307 RESID 144 (N): CA 52.910 52.910 52.336 0.575 RESID 144 (N): CB 39.020 39.020 38.566 0.454 RESID 144 (N): H 8.750 8.750 8.331 0.419 RESID 145 (L): N 125.560 125.560 123.464 2.096 RESID 145 (L): HA 4.660 4.660 4.367 0.293 RESID 145 (L): CA 53.700 53.700 54.110 -0.410 RESID 145 (L): CB 42.100 42.100 41.888 0.212 RESID 145 (L): H 8.360 8.360 8.715 -0.355 RESID 146 (I): N 119.420 119.420 118.353 1.067 RESID 146 (I): HA 3.630 3.630 3.761 -0.131 RESID 146 (I): CA 64.560 64.560 63.852 0.708 RESID 146 (I): CB 35.570 35.570 37.815 -2.245 RESID 146 (I): H 8.620 8.620 8.237 0.383 RESID 147 (N): N 116.700 116.700 116.096 0.604 RESID 147 (N): HA 4.620 4.620 4.766 -0.146 RESID 147 (N): CA 53.700 53.700 52.594 1.106 RESID 147 (N): CB 38.310 38.310 39.078 -0.767 RESID 147 (N): H 8.590 8.590 8.337 0.253 RESID 148 (K): N 117.610 117.610 119.658 -2.048 RESID 148 (K): HA 4.510 4.510 4.487 0.023 RESID 148 (K): CA 55.480 55.480 55.809 -0.328 RESID 148 (K): CB 34.730 34.730 36.507 -1.777 RESID 148 (K): H 7.490 7.490 7.123 0.367 RESID 149 (E): N 121.920 121.920 120.600 1.320 RESID 149 (E): HA 5.070 5.070 4.744 0.326 RESID 149 (E): CA 55.350 55.350 55.328 0.022 RESID 149 (E): CB 31.640 31.640 32.020 -0.381 RESID 149 (E): H 8.370 8.370 8.476 -0.106 RESID 150 (I): N 121.390 121.390 120.459 0.931 RESID 150 (I): HA 4.510 4.510 4.640 -0.130 RESID 150 (I): CA 59.350 59.350 59.849 -0.499 RESID 150 (I): CB 41.700 41.700 41.312 0.388 RESID 150 (I): H 8.620 8.620 8.206 0.414 RESID 151 (K): N 125.050 125.050 125.331 -0.281 RESID 151 (K): HA 5.160 5.160 4.548 0.612 RESID 151 (K): CA 55.180 55.180 55.507 -0.327 RESID 151 (K): CB 33.670 33.670 33.682 -0.012 RESID 151 (K): H 8.340 8.340 8.482 -0.142 RESID 152 (H): N 125.550 125.550 124.874 0.676 RESID 152 (H): HA 4.730 4.730 4.824 -0.094 RESID 152 (H): CA 55.490 55.490 55.560 -0.070 RESID 152 (H): CB 35.670 35.670 33.742 1.928 RESID 152 (H): H 9.100 9.100 8.404 0.696 RESID 153 (S): N 119.920 119.920 118.295 1.625 RESID 153 (S): HA 5.060 5.060 4.369 0.691 RESID 153 (S): CA 57.050 57.050 58.342 -1.292 RESID 153 (S): CB 62.510 62.510 63.733 -1.223 RESID 153 (S): H 8.100 8.100 7.705 0.395 RESID 154 (V): N 129.400 129.400 123.289 6.111 RESID 154 (V): HA 4.560 4.560 4.469 0.091 RESID 154 (V): CA 60.640 60.640 60.801 -0.161 RESID 154 (V): CB 35.610 35.610 35.972 -0.362 RESID 154 (V): H 9.290 9.290 8.972 0.318 RESID 155 (K): N 124.780 124.780 123.977 0.803 RESID 155 (K): HA 4.380 4.380 4.627 -0.247 RESID 155 (K): CA 58.280 58.280 56.444 1.836 RESID 155 (K): CB 33.620 33.620 33.200 0.420 RESID 155 (K): H 8.780 8.780 8.426 0.354 RESID 156 (N): N 122.160 122.160 121.957 0.203 RESID 156 (N): HA 4.550 4.550 3.642 0.908 RESID 156 (N): CA 55.300 55.300 56.163 -0.863 RESID 156 (N): CB 36.920 36.920 38.615 -1.695 RESID 156 (N): H 8.480 8.480 8.424 0.056 RESID 157 (T): N 104.530 104.530 108.135 -3.605 RESID 157 (T): HA 4.190 4.190 4.217 -0.027 RESID 157 (T): CA 62.070 62.070 64.075 -2.005 RESID 157 (T): CB 68.360 68.360 68.866 -0.506 RESID 157 (T): H 7.060 7.060 8.067 -1.007 RESID 158 (E): N 119.560 119.560 120.658 -1.098 RESID 158 (E): HA 4.320 4.320 4.539 -0.219 RESID 158 (E): CA 56.260 56.260 58.483 -2.223 RESID 158 (E): CB 29.100 29.100 31.042 -1.942 RESID 158 (E): H 7.990 7.990 8.278 -0.288 RESID 159 (F): N 111.580 111.580 114.117 -2.537 RESID 159 (F): HA 5.660 5.660 4.913 0.747 RESID 159 (F): CA 56.060 56.060 55.708 0.352 RESID 159 (F): CB 42.290 42.290 41.615 0.675 RESID 159 (F): H 7.070 7.070 7.570 -0.500 RESID 160 (R): N 116.430 116.430 121.294 -4.864 RESID 160 (R): HA 4.740 4.740 4.532 0.208 RESID 160 (R): CA 53.860 53.860 54.076 -0.216 RESID 160 (R): CB 33.740 33.740 34.899 -1.159 RESID 160 (R): H 8.950 8.950 8.822 0.128 RESID 161 (K): N 123.140 123.140 125.872 -2.732 RESID 161 (K): HA 4.380 4.380 4.370 0.010 RESID 161 (K): CA 58.220 58.220 56.552 1.668 RESID 161 (K): CB 33.830 33.830 32.873 0.957 RESID 161 (K): H 8.990 8.990 8.534 0.456 N HA C CA CB H RESID 99 (M): ----- -0.048 ----- 0.123 -0.990 ----- RESID 100 (G): -0.176 ----- ----- 0.579 ----- 0.039 RESID 101 (P): ----- -0.091 ----- 0.952 -1.158 ----- RESID 102 (K): -2.263 -0.051 ----- 0.224 -0.195 0.187 RESID 103 (D): -4.076 -0.059 ----- 0.168 -0.440 -0.351 RESID 104 (I): -1.031 -0.185 ----- 0.062 -0.698 0.066 RESID 105 (V): 0.354 0.217 ----- -0.492 0.387 -0.128 RESID 106 (D): -1.440 0.122 ----- -0.883 -0.142 0.220 RESID 107 (P): ----- -0.220 ----- 0.801 2.079 ----- RESID 108 (A): -0.663 0.138 ----- -0.836 0.242 0.334 RESID 109 (T): 0.858 -0.044 ----- -0.392 1.620 -0.257 RESID 110 (P): ----- 0.316 ----- -0.451 -0.539 ----- RESID 111 (Y): 2.463 0.112 ----- 0.552 0.119 1.278 RESID 112 (P): ----- -0.351 ----- 0.915 -0.208 ----- RESID 113 (G): 0.470 ----- ----- -0.042 ----- 0.729 RESID 114 (D): -0.455 -0.215 ----- 1.485 -0.378 0.748 RESID 115 (K): 0.431 0.435 ----- -0.671 0.343 -0.028 RESID 116 (V): -0.296 0.734 ----- -1.985 0.485 0.351 RESID 117 (I): -4.726 0.147 ----- -0.616 0.182 0.923 RESID 118 (I): -0.166 0.128 ----- 0.453 -1.528 0.238 RESID 119 (T): 1.682 0.081 ----- 0.777 -0.710 0.554 RESID 120 (E): -1.146 0.218 ----- -0.263 1.080 0.137 RESID 121 (G): -0.387 ----- ----- 0.161 ----- 0.491 RESID 122 (A): 1.880 -0.231 ----- 1.170 -0.416 0.409 RESID 123 (F): -2.122 -0.136 ----- -1.325 -0.683 1.273 RESID 124 (E): -0.495 -0.355 ----- 1.076 -0.670 -0.098 RESID 125 (G): -0.221 ----- ----- 0.172 ----- 0.403 RESID 126 (F): -0.504 -0.218 ----- 3.048 -0.883 0.991 RESID 127 (Q): -0.177 -0.151 ----- -0.036 -0.875 -0.098 RESID 128 (A): -1.054 -0.292 ----- 0.549 2.126 -0.140 RESID 129 (I): -0.013 0.099 ----- 1.459 0.806 0.488 RESID 130 (F): 0.610 -0.441 ----- -0.418 1.255 0.860 RESID 131 (T): 3.409 0.281 ----- -0.558 -0.621 -1.041 RESID 132 (E): -3.767 0.005 ----- -1.023 -1.955 -0.937 RESID 133 (P): ----- 0.112 ----- 0.825 0.126 ----- RESID 134 (D): 1.931 0.406 ----- -3.334 -0.013 0.132 RESID 135 (G): 2.162 ----- ----- -0.319 ----- 0.674 RESID 136 (E): -1.211 0.195 ----- -0.406 0.641 -0.236 RESID 137 (A): -2.272 0.489 ----- -1.886 2.200 0.762 RESID 138 (R): 0.567 0.345 ----- -0.607 2.237 -1.045 RESID 139 (S): 0.372 -0.103 ----- 2.005 0.945 0.290 RESID 140 (M): -1.478 0.389 ----- -0.563 -1.353 0.290 RESID 141 (L): 2.380 0.198 ----- -1.505 -0.539 0.849 RESID 142 (L): -1.313 0.182 ----- 0.406 0.039 1.019 RESID 143 (L): 1.572 -0.056 ----- 1.862 2.425 1.292 RESID 144 (N): -1.472 0.307 ----- 0.575 0.454 0.419 RESID 145 (L): 2.096 0.293 ----- -0.410 0.212 -0.355 RESID 146 (I): 1.067 -0.131 ----- 0.708 -2.245 0.383 RESID 147 (N): 0.604 -0.146 ----- 1.106 -0.767 0.253 RESID 148 (K): -2.048 0.023 ----- -0.328 -1.777 0.367 RESID 149 (E): 1.320 0.326 ----- 0.022 -0.381 -0.106 RESID 150 (I): 0.931 -0.130 ----- -0.499 0.388 0.414 RESID 151 (K): -0.281 0.612 ----- -0.327 -0.012 -0.142 RESID 152 (H): 0.676 -0.094 ----- -0.070 1.928 0.696 RESID 153 (S): 1.625 0.691 ----- -1.292 -1.223 0.395 RESID 154 (V): 6.111 0.091 ----- -0.161 -0.362 0.318 RESID 155 (K): 0.803 -0.247 ----- 1.836 0.420 0.354 RESID 156 (N): 0.203 0.908 ----- -0.863 -1.695 0.056 RESID 157 (T): -3.605 -0.027 ----- -2.005 -0.506 -1.007 RESID 158 (E): -1.098 -0.219 ----- -2.223 -1.942 -0.288 RESID 159 (F): -2.537 0.747 ----- 0.352 0.675 -0.500 RESID 160 (R): -4.864 0.208 ----- -0.216 -1.159 0.128 RESID 161 (K): -2.732 0.010 ----- 1.668 0.957 0.456 DATA CS_STAT_INFO N RMS: 2.013 ppm Count: 57 Average Difference: 0.237 +/- 2.016 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 69 Average Difference: -0.112 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 64 Average Difference: 0.009 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 59 Average Difference: 0.049 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 57 Average Difference: -0.237 +/- 0.543 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.391 -0.031 RESID 98 (A): CA 52.640 52.640 52.159 0.481 RESID 98 (A): CB 19.420 19.420 19.611 -0.191 RESID 99 (M): HA 4.560 4.560 4.215 0.345 RESID 99 (M): CA 55.230 55.230 56.430 -1.200 RESID 99 (M): CB 33.160 33.160 32.751 0.409 RESID 100 (G): N 110.830 110.830 108.282 2.548 RESID 100 (G): CA 44.610 44.610 43.877 0.733 RESID 100 (G): H 8.390 8.390 7.819 0.571 RESID 101 (P): HA 4.410 4.410 4.586 -0.176 RESID 101 (P): CA 63.430 63.430 62.333 1.097 RESID 101 (P): CB 32.210 32.210 32.779 -0.570 RESID 102 (K): N 120.350 120.350 120.530 -0.180 RESID 102 (K): HA 4.320 4.320 4.121 0.199 RESID 102 (K): CA 56.260 56.260 57.779 -1.519 RESID 102 (K): CB 33.000 33.000 32.509 0.491 RESID 102 (K): H 8.420 8.420 8.414 0.006 RESID 103 (D): N 120.730 120.730 119.221 1.509 RESID 103 (D): HA 4.590 4.590 4.668 -0.078 RESID 103 (D): CA 54.550 54.550 53.809 0.740 RESID 103 (D): CB 41.310 41.310 41.264 0.046 RESID 103 (D): H 8.190 8.190 7.968 0.222 RESID 104 (I): N 120.470 120.470 121.224 -0.754 RESID 104 (I): HA 4.170 4.170 4.295 -0.125 RESID 104 (I): CA 60.950 60.950 60.966 -0.016 RESID 104 (I): CB 38.840 38.840 39.104 -0.264 RESID 104 (I): H 7.970 7.970 8.334 -0.364 RESID 105 (V): N 124.660 124.660 125.368 -0.708 RESID 105 (V): HA 4.090 4.090 4.388 -0.298 RESID 105 (V): CA 61.970 61.970 60.713 1.257 RESID 105 (V): CB 32.920 32.920 34.676 -1.756 RESID 105 (V): H 8.170 8.170 8.210 -0.040 RESID 106 (D): N 126.470 126.470 123.443 3.027 RESID 106 (D): HA 4.870 4.870 4.752 0.118 RESID 106 (D): CA 52.030 52.030 52.912 -0.882 RESID 106 (D): CB 41.590 41.590 40.631 0.959 RESID 106 (D): H 8.480 8.480 8.202 0.278 RESID 107 (P): HA 4.410 4.410 4.420 -0.010 RESID 107 (P): CA 63.780 63.780 62.676 1.103 RESID 107 (P): CB 32.180 32.180 30.054 2.126 RESID 108 (A): N 122.170 122.170 124.471 -2.301 RESID 108 (A): HA 4.320 4.320 4.163 0.157 RESID 108 (A): CA 52.370 52.370 53.635 -1.265 RESID 108 (A): CB 19.330 19.330 18.953 0.377 RESID 108 (A): H 8.410 8.410 8.058 0.352 RESID 109 (T): N 117.030 117.030 116.140 0.890 RESID 109 (T): HA 4.270 4.270 4.152 0.118 RESID 109 (T): CA 60.620 60.620 62.225 -1.605 RESID 109 (T): CB 70.150 70.150 68.794 1.356 RESID 109 (T): H 7.750 7.750 8.079 -0.329 RESID 110 (P): HA 4.450 4.450 4.217 0.233 RESID 110 (P): CA 62.100 62.100 62.645 -0.545 RESID 110 (P): CB 31.430 31.430 32.121 -0.691 RESID 111 (Y): N 123.250 123.250 120.726 2.524 RESID 111 (Y): HA 4.770 4.770 4.658 0.112 RESID 111 (Y): CA 55.620 55.620 55.539 0.081 RESID 111 (Y): CB 39.240 39.240 39.612 -0.372 RESID 111 (Y): H 9.110 9.110 8.398 0.712 RESID 112 (P): HA 4.130 4.130 4.316 -0.186 RESID 112 (P): CA 64.710 64.710 63.555 1.155 RESID 112 (P): CB 31.530 31.530 31.517 0.013 RESID 113 (G): N 114.380 114.380 114.432 -0.052 RESID 113 (G): CA 44.930 44.930 44.921 0.009 RESID 113 (G): H 9.260 9.260 8.638 0.622 RESID 114 (D): N 122.360 122.360 122.800 -0.440 RESID 114 (D): HA 4.710 4.710 4.873 -0.163 RESID 114 (D): CA 55.410 55.410 54.363 1.047 RESID 114 (D): CB 41.600 41.600 41.917 -0.317 RESID 114 (D): H 8.760 8.760 7.988 0.772 RESID 115 (K): N 120.640 120.640 119.941 0.699 RESID 115 (K): HA 4.990 4.990 4.682 0.308 RESID 115 (K): CA 56.370 56.370 56.334 0.036 RESID 115 (K): CB 33.540 33.540 33.396 0.144 RESID 115 (K): H 8.490 8.490 8.444 0.046 RESID 116 (V): N 116.490 116.490 116.602 -0.112 RESID 116 (V): HA 5.240 5.240 4.658 0.582 RESID 116 (V): CA 58.300 58.300 59.602 -1.302 RESID 116 (V): CB 36.040 36.040 35.351 0.689 RESID 116 (V): H 9.170 9.170 8.932 0.238 RESID 117 (I): N 118.710 118.710 121.789 -3.079 RESID 117 (I): HA 5.130 5.130 5.082 0.048 RESID 117 (I): CA 57.800 57.800 58.242 -0.442 RESID 117 (I): CB 42.470 42.470 43.040 -0.570 RESID 117 (I): H 9.200 9.200 8.239 0.961 RESID 118 (I): N 128.230 128.230 125.688 2.542 RESID 118 (I): HA 4.620 4.620 4.486 0.134 RESID 118 (I): CA 62.150 62.150 60.136 2.014 RESID 118 (I): CB 37.210 37.210 36.972 0.238 RESID 118 (I): H 8.450 8.450 8.359 0.091 RESID 119 (T): N 120.310 120.310 116.741 3.569 RESID 119 (T): HA 4.530 4.530 4.480 0.050 RESID 119 (T): CA 62.520 62.520 61.923 0.597 RESID 119 (T): CB 69.070 69.070 70.136 -1.066 RESID 119 (T): H 9.300 9.300 8.480 0.820 RESID 120 (E): N 119.290 119.290 120.520 -1.230 RESID 120 (E): HA 4.750 4.750 4.506 0.244 RESID 120 (E): CA 55.440 55.440 55.948 -0.508 RESID 120 (E): CB 34.540 34.540 32.058 2.482 RESID 120 (E): H 7.550 7.550 7.490 0.060 RESID 121 (G): N 107.370 107.370 109.277 -1.907 RESID 121 (G): CA 44.720 44.720 44.684 0.036 RESID 121 (G): H 8.720 8.720 8.309 0.411 RESID 122 (A): N 124.040 124.040 122.098 1.942 RESID 122 (A): HA 3.870 3.870 4.144 -0.274 RESID 122 (A): CA 54.750 54.750 53.421 1.329 RESID 122 (A): CB 18.390 18.390 18.786 -0.396 RESID 122 (A): H 8.710 8.710 8.302 0.408 RESID 123 (F): N 114.380 114.380 116.476 -2.096 RESID 123 (F): HA 4.470 4.470 4.882 -0.412 RESID 123 (F): CA 56.270 56.270 58.151 -1.881 RESID 123 (F): CB 37.990 37.990 38.817 -0.827 RESID 123 (F): H 9.010 9.010 7.797 1.213 RESID 124 (E): N 119.730 119.730 120.237 -0.507 RESID 124 (E): HA 3.440 3.440 3.887 -0.447 RESID 124 (E): CA 58.910 58.910 57.821 1.089 RESID 124 (E): CB 29.120 29.120 29.707 -0.587 RESID 124 (E): H 7.230 7.230 7.444 -0.214 RESID 125 (G): N 114.210 114.210 114.301 -0.091 RESID 125 (G): CA 45.120 45.120 44.729 0.391 RESID 125 (G): H 8.970 8.970 8.574 0.396 RESID 126 (F): N 120.870 120.870 121.164 -0.294 RESID 126 (F): HA 4.620 4.620 4.817 -0.197 RESID 126 (F): CA 58.620 58.620 55.834 2.787 RESID 126 (F): CB 38.960 38.960 40.355 -1.395 RESID 126 (F): H 8.520 8.520 7.522 0.998 RESID 127 (Q): N 119.760 119.760 121.872 -2.112 RESID 127 (Q): HA 5.190 5.190 5.181 0.009 RESID 127 (Q): CA 55.020 55.020 55.178 -0.158 RESID 127 (Q): CB 30.390 30.390 30.186 0.203 RESID 127 (Q): H 8.680 8.680 8.904 -0.224 RESID 128 (A): N 123.160 123.160 127.576 -4.416 RESID 128 (A): HA 5.010 5.010 5.399 -0.389 RESID 128 (A): CA 50.570 50.570 49.217 1.353 RESID 128 (A): CB 25.070 25.070 22.778 2.292 RESID 128 (A): H 8.970 8.970 9.088 -0.118 RESID 129 (I): N 118.580 118.580 118.037 0.543 RESID 129 (I): HA 4.890 4.890 4.767 0.123 RESID 129 (I): CA 58.850 58.850 57.702 1.148 RESID 129 (I): CB 40.780 40.780 40.464 0.316 RESID 129 (I): H 8.350 8.350 7.894 0.456 RESID 130 (F): N 127.460 127.460 125.673 1.787 RESID 130 (F): HA 4.310 4.310 4.532 -0.222 RESID 130 (F): CA 58.530 58.530 59.313 -0.783 RESID 130 (F): CB 39.280 39.280 37.318 1.962 RESID 130 (F): H 9.100 9.100 8.252 0.848 RESID 131 (T): N 120.740 120.740 116.303 4.437 RESID 131 (T): HA 4.510 4.510 4.216 0.294 RESID 131 (T): CA 63.180 63.180 63.340 -0.160 RESID 131 (T): CB 69.170 69.170 69.566 -0.396 RESID 131 (T): H 7.860 7.860 8.711 -0.851 RESID 132 (E): N 116.170 116.170 119.356 -3.186 RESID 132 (E): HA 4.570 4.570 4.556 0.014 RESID 132 (E): CA 54.720 54.720 55.691 -0.971 RESID 132 (E): CB 29.420 29.420 31.589 -2.169 RESID 132 (E): H 6.760 6.760 7.618 -0.858 RESID 133 (P): HA 4.780 4.780 4.694 0.086 RESID 133 (P): CA 63.560 63.560 63.059 0.501 RESID 133 (P): CB 32.690 32.690 32.205 0.485 RESID 134 (D): N 123.840 123.840 123.066 0.774 RESID 134 (D): HA 4.900 4.900 4.464 0.436 RESID 134 (D): CA 52.270 52.270 55.673 -3.403 RESID 134 (D): CB 41.480 41.480 41.509 -0.029 RESID 134 (D): H 8.650 8.650 8.525 0.125 RESID 135 (G): N 108.760 108.760 106.074 2.686 RESID 135 (G): CA 44.790 44.790 44.620 0.170 RESID 135 (G): H 8.100 8.100 7.376 0.724 RESID 136 (E): N 117.700 117.700 118.767 -1.067 RESID 136 (E): HA 4.210 4.210 3.940 0.270 RESID 136 (E): CA 58.100 58.100 58.603 -0.503 RESID 136 (E): CB 30.390 30.390 29.987 0.403 RESID 136 (E): H 8.470 8.470 8.634 -0.164 RESID 137 (A): N 119.360 119.360 121.779 -2.419 RESID 137 (A): HA 4.680 4.680 4.218 0.462 RESID 137 (A): CA 52.070 52.070 53.757 -1.687 RESID 137 (A): CB 21.170 21.170 18.775 2.395 RESID 137 (A): H 8.730 8.730 7.963 0.767 RESID 138 (R): N 117.660 117.660 117.310 0.350 RESID 138 (R): HA 5.110 5.110 4.415 0.695 RESID 138 (R): CA 55.070 55.070 56.053 -0.983 RESID 138 (R): CB 34.990 34.990 31.565 3.425 RESID 138 (R): H 7.050 7.050 8.075 -1.025 RESID 139 (S): N 115.710 115.710 115.959 -0.249 RESID 139 (S): HA 4.870 4.870 4.888 -0.018 RESID 139 (S): CA 59.150 59.150 57.947 1.203 RESID 139 (S): CB 67.990 67.990 67.399 0.591 RESID 139 (S): H 9.380 9.380 9.334 0.046 RESID 140 (M): N 120.590 120.590 123.035 -2.445 RESID 140 (M): HA 4.870 4.870 4.460 0.410 RESID 140 (M): CA 53.450 53.450 54.179 -0.729 RESID 140 (M): CB 30.700 30.700 31.643 -0.943 RESID 140 (M): H 9.140 9.140 8.898 0.242 RESID 141 (L): N 127.060 127.060 124.281 2.779 RESID 141 (L): HA 4.990 4.990 4.833 0.157 RESID 141 (L): CA 52.270 52.270 53.474 -1.204 RESID 141 (L): CB 44.210 44.210 45.115 -0.905 RESID 141 (L): H 8.930 8.930 8.222 0.708 RESID 142 (L): N 122.560 122.560 123.023 -0.463 RESID 142 (L): HA 4.900 4.900 4.598 0.302 RESID 142 (L): CA 53.650 53.650 53.881 -0.231 RESID 142 (L): CB 43.880 43.880 44.036 -0.156 RESID 142 (L): H 9.150 9.150 7.746 1.404 RESID 143 (L): N 129.210 129.210 125.261 3.949 RESID 143 (L): HA 4.550 4.550 4.509 0.041 RESID 143 (L): CA 55.150 55.150 53.418 1.732 RESID 143 (L): CB 44.330 44.330 41.708 2.622 RESID 143 (L): H 9.250 9.250 8.510 0.740 RESID 144 (N): N 120.920 120.920 122.892 -1.972 RESID 144 (N): HA 4.990 4.990 4.908 0.082 RESID 144 (N): CA 52.910 52.910 53.106 -0.196 RESID 144 (N): CB 39.020 39.020 39.273 -0.253 RESID 144 (N): H 8.750 8.750 8.236 0.514 RESID 145 (L): N 125.560 125.560 123.576 1.984 RESID 145 (L): HA 4.660 4.660 4.466 0.194 RESID 145 (L): CA 53.700 53.700 53.405 0.295 RESID 145 (L): CB 42.100 42.100 45.378 -3.278 RESID 145 (L): H 8.360 8.360 7.833 0.527 RESID 146 (I): N 119.420 119.420 120.807 -1.387 RESID 146 (I): HA 3.630 3.630 3.667 -0.037 RESID 146 (I): CA 64.560 64.560 63.367 1.193 RESID 146 (I): CB 35.570 35.570 38.187 -2.617 RESID 146 (I): H 8.620 8.620 8.453 0.167 RESID 147 (N): N 116.700 116.700 119.357 -2.657 RESID 147 (N): HA 4.620 4.620 4.580 0.040 RESID 147 (N): CA 53.700 53.700 54.519 -0.819 RESID 147 (N): CB 38.310 38.310 38.729 -0.419 RESID 147 (N): H 8.590 8.590 8.192 0.398 RESID 148 (K): N 117.610 117.610 116.351 1.259 RESID 148 (K): HA 4.510 4.510 4.383 0.127 RESID 148 (K): CA 55.480 55.480 55.737 -0.257 RESID 148 (K): CB 34.730 34.730 33.989 0.741 RESID 148 (K): H 7.490 7.490 7.542 -0.052 RESID 149 (E): N 121.920 121.920 121.809 0.111 RESID 149 (E): HA 5.070 5.070 4.487 0.583 RESID 149 (E): CA 55.350 55.350 56.204 -0.854 RESID 149 (E): CB 31.640 31.640 30.255 1.385 RESID 149 (E): H 8.370 8.370 8.444 -0.074 RESID 150 (I): N 121.390 121.390 120.093 1.297 RESID 150 (I): HA 4.510 4.510 4.685 -0.175 RESID 150 (I): CA 59.350 59.350 59.381 -0.031 RESID 150 (I): CB 41.700 41.700 41.369 0.331 RESID 150 (I): H 8.620 8.620 8.427 0.193 RESID 151 (K): N 125.050 125.050 121.686 3.364 RESID 151 (K): HA 5.160 5.160 4.621 0.539 RESID 151 (K): CA 55.180 55.180 55.255 -0.075 RESID 151 (K): CB 33.670 33.670 34.513 -0.843 RESID 151 (K): H 8.340 8.340 8.285 0.055 RESID 152 (H): N 125.550 125.550 123.558 1.992 RESID 152 (H): HA 4.730 4.730 4.820 -0.090 RESID 152 (H): CA 55.490 55.490 55.096 0.394 RESID 152 (H): CB 35.670 35.670 34.053 1.617 RESID 152 (H): H 9.100 9.100 8.541 0.559 RESID 153 (S): N 119.920 119.920 119.002 0.918 RESID 153 (S): HA 5.060 5.060 4.432 0.628 RESID 153 (S): CA 57.050 57.050 58.689 -1.639 RESID 153 (S): CB 62.510 62.510 63.564 -1.054 RESID 153 (S): H 8.100 8.100 7.827 0.273 RESID 154 (V): N 129.400 129.400 123.541 5.859 RESID 154 (V): HA 4.560 4.560 4.684 -0.124 RESID 154 (V): CA 60.640 60.640 60.819 -0.180 RESID 154 (V): CB 35.610 35.610 36.555 -0.945 RESID 154 (V): H 9.290 9.290 9.146 0.144 RESID 155 (K): N 124.780 124.780 124.375 0.405 RESID 155 (K): HA 4.380 4.380 4.745 -0.365 RESID 155 (K): CA 58.280 58.280 55.890 2.390 RESID 155 (K): CB 33.620 33.620 33.528 0.092 RESID 155 (K): H 8.780 8.780 8.472 0.308 RESID 156 (N): N 122.160 122.160 122.633 -0.473 RESID 156 (N): HA 4.550 4.550 3.625 0.925 RESID 156 (N): CA 55.300 55.300 56.780 -1.480 RESID 156 (N): CB 36.920 36.920 38.542 -1.622 RESID 156 (N): H 8.480 8.480 8.647 -0.167 RESID 157 (T): N 104.530 104.530 108.482 -3.952 RESID 157 (T): HA 4.190 4.190 4.063 0.127 RESID 157 (T): CA 62.070 62.070 64.579 -2.509 RESID 157 (T): CB 68.360 68.360 68.967 -0.607 RESID 157 (T): H 7.060 7.060 8.151 -1.091 RESID 158 (E): N 119.560 119.560 120.530 -0.970 RESID 158 (E): HA 4.320 4.320 4.721 -0.401 RESID 158 (E): CA 56.260 56.260 58.270 -2.010 RESID 158 (E): CB 29.100 29.100 30.779 -1.679 RESID 158 (E): H 7.990 7.990 8.295 -0.305 RESID 159 (F): N 111.580 111.580 114.960 -3.380 RESID 159 (F): HA 5.660 5.660 5.073 0.587 RESID 159 (F): CA 56.060 56.060 55.519 0.541 RESID 159 (F): CB 42.290 42.290 41.880 0.410 RESID 159 (F): H 7.070 7.070 7.594 -0.524 RESID 160 (R): N 116.430 116.430 119.630 -3.200 RESID 160 (R): HA 4.740 4.740 4.557 0.183 RESID 160 (R): CA 53.860 53.860 54.392 -0.531 RESID 160 (R): CB 33.740 33.740 34.880 -1.140 RESID 160 (R): H 8.950 8.950 8.298 0.652 RESID 161 (K): N 123.140 123.140 124.905 -1.765 RESID 161 (K): HA 4.380 4.380 4.421 -0.041 RESID 161 (K): CA 58.220 58.220 56.680 1.540 RESID 161 (K): CB 33.830 33.830 32.631 1.199 RESID 161 (K): H 8.990 8.990 8.519 0.471 N HA C CA CB H RESID 99 (M): ----- 0.345 ----- -1.200 0.409 ----- RESID 100 (G): 2.548 ----- ----- 0.733 ----- 0.571 RESID 101 (P): ----- -0.176 ----- 1.097 -0.570 ----- RESID 102 (K): -0.180 0.199 ----- -1.519 0.491 0.006 RESID 103 (D): 1.509 -0.078 ----- 0.740 0.046 0.222 RESID 104 (I): -0.754 -0.125 ----- -0.016 -0.264 -0.364 RESID 105 (V): -0.708 -0.298 ----- 1.257 -1.756 -0.040 RESID 106 (D): 3.027 0.118 ----- -0.882 0.959 0.278 RESID 107 (P): ----- -0.010 ----- 1.103 2.126 ----- RESID 108 (A): -2.301 0.157 ----- -1.265 0.377 0.352 RESID 109 (T): 0.890 0.118 ----- -1.605 1.356 -0.329 RESID 110 (P): ----- 0.233 ----- -0.545 -0.691 ----- RESID 111 (Y): 2.524 0.112 ----- 0.081 -0.372 0.712 RESID 112 (P): ----- -0.186 ----- 1.155 0.013 ----- RESID 113 (G): -0.052 ----- ----- 0.009 ----- 0.622 RESID 114 (D): -0.440 -0.163 ----- 1.047 -0.317 0.772 RESID 115 (K): 0.699 0.308 ----- 0.036 0.144 0.046 RESID 116 (V): -0.112 0.582 ----- -1.302 0.689 0.238 RESID 117 (I): -3.079 0.048 ----- -0.442 -0.570 0.961 RESID 118 (I): 2.542 0.134 ----- 2.014 0.238 0.091 RESID 119 (T): 3.569 0.050 ----- 0.597 -1.066 0.820 RESID 120 (E): -1.230 0.244 ----- -0.508 2.482 0.060 RESID 121 (G): -1.907 ----- ----- 0.036 ----- 0.411 RESID 122 (A): 1.942 -0.274 ----- 1.329 -0.396 0.408 RESID 123 (F): -2.096 -0.412 ----- -1.881 -0.827 1.213 RESID 124 (E): -0.507 -0.447 ----- 1.089 -0.587 -0.214 RESID 125 (G): -0.091 ----- ----- 0.391 ----- 0.396 RESID 126 (F): -0.294 -0.197 ----- 2.787 -1.395 0.998 RESID 127 (Q): -2.112 0.009 ----- -0.158 0.203 -0.224 RESID 128 (A): -4.416 -0.389 ----- 1.353 2.292 -0.118 RESID 129 (I): 0.543 0.123 ----- 1.148 0.316 0.456 RESID 130 (F): 1.787 -0.222 ----- -0.783 1.962 0.848 RESID 131 (T): 4.437 0.294 ----- -0.160 -0.396 -0.851 RESID 132 (E): -3.186 0.014 ----- -0.971 -2.169 -0.858 RESID 133 (P): ----- 0.086 ----- 0.501 0.485 ----- RESID 134 (D): 0.774 0.436 ----- -3.403 -0.029 0.125 RESID 135 (G): 2.686 ----- ----- 0.170 ----- 0.724 RESID 136 (E): -1.067 0.270 ----- -0.503 0.403 -0.164 RESID 137 (A): -2.419 0.462 ----- -1.687 2.395 0.767 RESID 138 (R): 0.350 0.695 ----- -0.983 3.425 -1.025 RESID 139 (S): -0.249 -0.018 ----- 1.203 0.591 0.046 RESID 140 (M): -2.445 0.410 ----- -0.729 -0.943 0.242 RESID 141 (L): 2.779 0.157 ----- -1.204 -0.905 0.708 RESID 142 (L): -0.463 0.302 ----- -0.231 -0.156 1.404 RESID 143 (L): 3.949 0.041 ----- 1.732 2.622 0.740 RESID 144 (N): -1.972 0.082 ----- -0.196 -0.253 0.514 RESID 145 (L): 1.984 0.194 ----- 0.295 -3.278 0.527 RESID 146 (I): -1.387 -0.037 ----- 1.193 -2.617 0.167 RESID 147 (N): -2.657 0.040 ----- -0.819 -0.419 0.398 RESID 148 (K): 1.259 0.127 ----- -0.257 0.741 -0.052 RESID 149 (E): 0.111 0.583 ----- -0.854 1.385 -0.074 RESID 150 (I): 1.297 -0.175 ----- -0.031 0.331 0.193 RESID 151 (K): 3.364 0.539 ----- -0.075 -0.843 0.055 RESID 152 (H): 1.992 -0.090 ----- 0.394 1.617 0.559 RESID 153 (S): 0.918 0.628 ----- -1.639 -1.054 0.273 RESID 154 (V): 5.859 -0.124 ----- -0.180 -0.945 0.144 RESID 155 (K): 0.405 -0.365 ----- 2.390 0.092 0.308 RESID 156 (N): -0.473 0.925 ----- -1.480 -1.622 -0.167 RESID 157 (T): -3.952 0.127 ----- -2.509 -0.607 -1.091 RESID 158 (E): -0.970 -0.401 ----- -2.010 -1.679 -0.305 RESID 159 (F): -3.380 0.587 ----- 0.541 0.410 -0.524 RESID 160 (R): -3.200 0.183 ----- -0.531 -1.140 0.652 RESID 161 (K): -1.765 -0.041 ----- 1.540 1.199 0.471 DATA CS_STAT_INFO N RMS: 2.250 ppm Count: 57 Average Difference: -0.068 +/- 2.269 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 69 Average Difference: -0.112 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 64 Average Difference: 0.064 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 59 Average Difference: -0.030 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 57 Average Difference: -0.230 +/- 0.521 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.281 0.079 RESID 98 (A): CA 52.640 52.640 52.993 -0.353 RESID 98 (A): CB 19.420 19.420 19.207 0.213 RESID 99 (M): HA 4.560 4.560 4.604 -0.044 RESID 99 (M): CA 55.230 55.230 54.801 0.429 RESID 99 (M): CB 33.160 33.160 34.618 -1.458 RESID 100 (G): N 110.830 110.830 108.856 1.974 RESID 100 (G): CA 44.610 44.610 43.156 1.454 RESID 100 (G): H 8.390 8.390 8.363 0.027 RESID 101 (P): HA 4.410 4.410 4.391 0.019 RESID 101 (P): CA 63.430 63.430 63.724 -0.294 RESID 101 (P): CB 32.210 32.210 32.211 -0.001 RESID 102 (K): N 120.350 120.350 117.798 2.552 RESID 102 (K): HA 4.320 4.320 4.099 0.221 RESID 102 (K): CA 56.260 56.260 57.292 -1.032 RESID 102 (K): CB 33.000 33.000 32.566 0.434 RESID 102 (K): H 8.420 8.420 8.087 0.333 RESID 103 (D): N 120.730 120.730 118.846 1.884 RESID 103 (D): HA 4.590 4.590 4.700 -0.110 RESID 103 (D): CA 54.550 54.550 53.970 0.580 RESID 103 (D): CB 41.310 41.310 41.582 -0.272 RESID 103 (D): H 8.190 8.190 7.794 0.396 RESID 104 (I): N 120.470 120.470 122.883 -2.413 RESID 104 (I): HA 4.170 4.170 4.337 -0.167 RESID 104 (I): CA 60.950 60.950 60.764 0.186 RESID 104 (I): CB 38.840 38.840 39.698 -0.858 RESID 104 (I): H 7.970 7.970 8.313 -0.343 RESID 105 (V): N 124.660 124.660 125.146 -0.486 RESID 105 (V): HA 4.090 4.090 4.345 -0.255 RESID 105 (V): CA 61.970 61.970 61.448 0.522 RESID 105 (V): CB 32.920 32.920 34.053 -1.133 RESID 105 (V): H 8.170 8.170 8.231 -0.061 RESID 106 (D): N 126.470 126.470 124.863 1.607 RESID 106 (D): HA 4.870 4.870 5.058 -0.188 RESID 106 (D): CA 52.030 52.030 51.687 0.343 RESID 106 (D): CB 41.590 41.590 41.576 0.014 RESID 106 (D): H 8.480 8.480 8.377 0.103 RESID 107 (P): HA 4.410 4.410 4.529 -0.119 RESID 107 (P): CA 63.780 63.780 62.763 1.017 RESID 107 (P): CB 32.180 32.180 30.422 1.758 RESID 108 (A): N 122.170 122.170 121.957 0.213 RESID 108 (A): HA 4.320 4.320 4.342 -0.022 RESID 108 (A): CA 52.370 52.370 52.688 -0.318 RESID 108 (A): CB 19.330 19.330 19.237 0.093 RESID 108 (A): H 8.410 8.410 7.753 0.657 RESID 109 (T): N 117.030 117.030 117.832 -0.802 RESID 109 (T): HA 4.270 4.270 4.125 0.145 RESID 109 (T): CA 60.620 60.620 62.026 -1.406 RESID 109 (T): CB 70.150 70.150 68.490 1.660 RESID 109 (T): H 7.750 7.750 7.876 -0.126 RESID 110 (P): HA 4.450 4.450 4.152 0.298 RESID 110 (P): CA 62.100 62.100 62.472 -0.372 RESID 110 (P): CB 31.430 31.430 31.968 -0.538 RESID 111 (Y): N 123.250 123.250 118.997 4.253 RESID 111 (Y): HA 4.770 4.770 4.669 0.101 RESID 111 (Y): CA 55.620 55.620 55.341 0.279 RESID 111 (Y): CB 39.240 39.240 40.376 -1.135 RESID 111 (Y): H 9.110 9.110 7.826 1.284 RESID 112 (P): HA 4.130 4.130 4.543 -0.413 RESID 112 (P): CA 64.710 64.710 63.480 1.230 RESID 112 (P): CB 31.530 31.530 31.661 -0.131 RESID 113 (G): N 114.380 114.380 114.112 0.268 RESID 113 (G): CA 44.930 44.930 44.938 -0.008 RESID 113 (G): H 9.260 9.260 8.509 0.751 RESID 114 (D): N 122.360 122.360 122.925 -0.565 RESID 114 (D): HA 4.710 4.710 4.926 -0.216 RESID 114 (D): CA 55.410 55.410 53.919 1.490 RESID 114 (D): CB 41.600 41.600 42.011 -0.411 RESID 114 (D): H 8.760 8.760 7.998 0.762 RESID 115 (K): N 120.640 120.640 120.507 0.133 RESID 115 (K): HA 4.990 4.990 4.622 0.368 RESID 115 (K): CA 56.370 56.370 56.713 -0.343 RESID 115 (K): CB 33.540 33.540 33.266 0.274 RESID 115 (K): H 8.490 8.490 8.592 -0.102 RESID 116 (V): N 116.490 116.490 115.934 0.556 RESID 116 (V): HA 5.240 5.240 4.642 0.598 RESID 116 (V): CA 58.300 58.300 59.639 -1.339 RESID 116 (V): CB 36.040 36.040 35.335 0.705 RESID 116 (V): H 9.170 9.170 8.806 0.364 RESID 117 (I): N 118.710 118.710 123.185 -4.475 RESID 117 (I): HA 5.130 5.130 5.112 0.018 RESID 117 (I): CA 57.800 57.800 58.290 -0.490 RESID 117 (I): CB 42.470 42.470 42.797 -0.327 RESID 117 (I): H 9.200 9.200 9.027 0.173 RESID 118 (I): N 128.230 128.230 128.681 -0.451 RESID 118 (I): HA 4.620 4.620 4.525 0.095 RESID 118 (I): CA 62.150 62.150 61.746 0.404 RESID 118 (I): CB 37.210 37.210 38.873 -1.663 RESID 118 (I): H 8.450 8.450 8.334 0.116 RESID 119 (T): N 120.310 120.310 118.989 1.321 RESID 119 (T): HA 4.530 4.530 4.462 0.068 RESID 119 (T): CA 62.520 62.520 61.517 1.003 RESID 119 (T): CB 69.070 69.070 69.670 -0.600 RESID 119 (T): H 9.300 9.300 8.588 0.712 RESID 120 (E): N 119.290 119.290 120.039 -0.749 RESID 120 (E): HA 4.750 4.750 4.533 0.217 RESID 120 (E): CA 55.440 55.440 55.715 -0.275 RESID 120 (E): CB 34.540 34.540 33.639 0.901 RESID 120 (E): H 7.550 7.550 7.464 0.086 RESID 121 (G): N 107.370 107.370 107.604 -0.234 RESID 121 (G): CA 44.720 44.720 44.613 0.107 RESID 121 (G): H 8.720 8.720 8.254 0.466 RESID 122 (A): N 124.040 124.040 122.195 1.845 RESID 122 (A): HA 3.870 3.870 4.102 -0.232 RESID 122 (A): CA 54.750 54.750 53.626 1.124 RESID 122 (A): CB 18.390 18.390 18.793 -0.403 RESID 122 (A): H 8.710 8.710 8.309 0.401 RESID 123 (F): N 114.380 114.380 116.398 -2.018 RESID 123 (F): HA 4.470 4.470 4.779 -0.309 RESID 123 (F): CA 56.270 56.270 57.614 -1.344 RESID 123 (F): CB 37.990 37.990 38.628 -0.638 RESID 123 (F): H 9.010 9.010 7.753 1.257 RESID 124 (E): N 119.730 119.730 120.291 -0.561 RESID 124 (E): HA 3.440 3.440 3.853 -0.413 RESID 124 (E): CA 58.910 58.910 57.729 1.181 RESID 124 (E): CB 29.120 29.120 29.856 -0.736 RESID 124 (E): H 7.230 7.230 7.392 -0.162 RESID 125 (G): N 114.210 114.210 114.495 -0.285 RESID 125 (G): CA 45.120 45.120 44.940 0.180 RESID 125 (G): H 8.970 8.970 8.674 0.296 RESID 126 (F): N 120.870 120.870 120.742 0.128 RESID 126 (F): HA 4.620 4.620 4.803 -0.183 RESID 126 (F): CA 58.620 58.620 55.520 3.100 RESID 126 (F): CB 38.960 38.960 40.359 -1.399 RESID 126 (F): H 8.520 8.520 7.416 1.104 RESID 127 (Q): N 119.760 119.760 119.595 0.165 RESID 127 (Q): HA 5.190 5.190 5.427 -0.237 RESID 127 (Q): CA 55.020 55.020 54.879 0.141 RESID 127 (Q): CB 30.390 30.390 31.620 -1.230 RESID 127 (Q): H 8.680 8.680 8.741 -0.061 RESID 128 (A): N 123.160 123.160 123.306 -0.146 RESID 128 (A): HA 5.010 5.010 5.273 -0.263 RESID 128 (A): CA 50.570 50.570 50.046 0.524 RESID 128 (A): CB 25.070 25.070 22.886 2.184 RESID 128 (A): H 8.970 8.970 9.094 -0.124 RESID 129 (I): N 118.580 118.580 118.264 0.316 RESID 129 (I): HA 4.890 4.890 4.778 0.112 RESID 129 (I): CA 58.850 58.850 57.315 1.535 RESID 129 (I): CB 40.780 40.780 40.257 0.523 RESID 129 (I): H 8.350 8.350 7.871 0.479 RESID 130 (F): N 127.460 127.460 125.646 1.814 RESID 130 (F): HA 4.310 4.310 4.765 -0.455 RESID 130 (F): CA 58.530 58.530 58.842 -0.312 RESID 130 (F): CB 39.280 39.280 37.815 1.465 RESID 130 (F): H 9.100 9.100 8.176 0.924 RESID 131 (T): N 120.740 120.740 116.529 4.211 RESID 131 (T): HA 4.510 4.510 4.259 0.251 RESID 131 (T): CA 63.180 63.180 63.452 -0.272 RESID 131 (T): CB 69.170 69.170 69.730 -0.560 RESID 131 (T): H 7.860 7.860 8.978 -1.118 RESID 132 (E): N 116.170 116.170 119.906 -3.736 RESID 132 (E): HA 4.570 4.570 4.556 0.014 RESID 132 (E): CA 54.720 54.720 55.749 -1.029 RESID 132 (E): CB 29.420 29.420 31.851 -2.431 RESID 132 (E): H 6.760 6.760 7.671 -0.911 RESID 133 (P): HA 4.780 4.780 4.641 0.139 RESID 133 (P): CA 63.560 63.560 62.762 0.798 RESID 133 (P): CB 32.690 32.690 32.371 0.319 RESID 134 (D): N 123.840 123.840 123.213 0.627 RESID 134 (D): HA 4.900 4.900 4.388 0.512 RESID 134 (D): CA 52.270 52.270 54.944 -2.675 RESID 134 (D): CB 41.480 41.480 41.331 0.149 RESID 134 (D): H 8.650 8.650 8.525 0.125 RESID 135 (G): N 108.760 108.760 109.021 -0.261 RESID 135 (G): CA 44.790 44.790 44.892 -0.102 RESID 135 (G): H 8.100 8.100 7.384 0.716 RESID 136 (E): N 117.700 117.700 120.096 -2.396 RESID 136 (E): HA 4.210 4.210 3.955 0.255 RESID 136 (E): CA 58.100 58.100 58.284 -0.184 RESID 136 (E): CB 30.390 30.390 29.586 0.804 RESID 136 (E): H 8.470 8.470 8.492 -0.022 RESID 137 (A): N 119.360 119.360 121.964 -2.604 RESID 137 (A): HA 4.680 4.680 4.148 0.532 RESID 137 (A): CA 52.070 52.070 53.928 -1.857 RESID 137 (A): CB 21.170 21.170 19.002 2.168 RESID 137 (A): H 8.730 8.730 7.892 0.838 RESID 138 (R): N 117.660 117.660 116.625 1.035 RESID 138 (R): HA 5.110 5.110 4.627 0.483 RESID 138 (R): CA 55.070 55.070 55.167 -0.097 RESID 138 (R): CB 34.990 34.990 33.634 1.356 RESID 138 (R): H 7.050 7.050 8.036 -0.986 RESID 139 (S): N 115.710 115.710 114.500 1.210 RESID 139 (S): HA 4.870 4.870 4.928 -0.058 RESID 139 (S): CA 59.150 59.150 57.585 1.565 RESID 139 (S): CB 67.990 67.990 66.928 1.062 RESID 139 (S): H 9.380 9.380 8.891 0.489 RESID 140 (M): N 120.590 120.590 121.804 -1.214 RESID 140 (M): HA 4.870 4.870 4.456 0.414 RESID 140 (M): CA 53.450 53.450 55.204 -1.754 RESID 140 (M): CB 30.700 30.700 33.179 -2.479 RESID 140 (M): H 9.140 9.140 8.755 0.385 RESID 141 (L): N 127.060 127.060 123.706 3.354 RESID 141 (L): HA 4.990 4.990 5.021 -0.031 RESID 141 (L): CA 52.270 52.270 53.577 -1.307 RESID 141 (L): CB 44.210 44.210 45.136 -0.926 RESID 141 (L): H 8.930 8.930 8.129 0.801 RESID 142 (L): N 122.560 122.560 123.320 -0.760 RESID 142 (L): HA 4.900 4.900 4.727 0.173 RESID 142 (L): CA 53.650 53.650 53.823 -0.173 RESID 142 (L): CB 43.880 43.880 44.172 -0.291 RESID 142 (L): H 9.150 9.150 8.523 0.627 RESID 143 (L): N 129.210 129.210 126.742 2.468 RESID 143 (L): HA 4.550 4.550 4.548 0.002 RESID 143 (L): CA 55.150 55.150 53.873 1.277 RESID 143 (L): CB 44.330 44.330 43.009 1.321 RESID 143 (L): H 9.250 9.250 8.347 0.903 RESID 144 (N): N 120.920 120.920 122.149 -1.229 RESID 144 (N): HA 4.990 4.990 5.084 -0.094 RESID 144 (N): CA 52.910 52.910 52.341 0.569 RESID 144 (N): CB 39.020 39.020 38.972 0.048 RESID 144 (N): H 8.750 8.750 8.480 0.270 RESID 145 (L): N 125.560 125.560 123.419 2.141 RESID 145 (L): HA 4.660 4.660 4.510 0.150 RESID 145 (L): CA 53.700 53.700 53.958 -0.258 RESID 145 (L): CB 42.100 42.100 43.622 -1.522 RESID 145 (L): H 8.360 8.360 8.080 0.280 RESID 146 (I): N 119.420 119.420 118.088 1.332 RESID 146 (I): HA 3.630 3.630 3.676 -0.046 RESID 146 (I): CA 64.560 64.560 63.734 0.826 RESID 146 (I): CB 35.570 35.570 38.097 -2.527 RESID 146 (I): H 8.620 8.620 8.290 0.330 RESID 147 (N): N 116.700 116.700 119.395 -2.695 RESID 147 (N): HA 4.620 4.620 4.579 0.041 RESID 147 (N): CA 53.700 53.700 54.548 -0.848 RESID 147 (N): CB 38.310 38.310 38.767 -0.457 RESID 147 (N): H 8.590 8.590 8.209 0.381 RESID 148 (K): N 117.610 117.610 116.010 1.600 RESID 148 (K): HA 4.510 4.510 4.391 0.119 RESID 148 (K): CA 55.480 55.480 55.651 -0.172 RESID 148 (K): CB 34.730 34.730 33.957 0.773 RESID 148 (K): H 7.490 7.490 7.638 -0.148 RESID 149 (E): N 121.920 121.920 121.018 0.902 RESID 149 (E): HA 5.070 5.070 4.610 0.460 RESID 149 (E): CA 55.350 55.350 56.499 -1.149 RESID 149 (E): CB 31.640 31.640 30.575 1.065 RESID 149 (E): H 8.370 8.370 8.454 -0.084 RESID 150 (I): N 121.390 121.390 119.513 1.877 RESID 150 (I): HA 4.510 4.510 4.645 -0.135 RESID 150 (I): CA 59.350 59.350 59.215 0.134 RESID 150 (I): CB 41.700 41.700 41.426 0.274 RESID 150 (I): H 8.620 8.620 9.121 -0.501 RESID 151 (K): N 125.050 125.050 122.908 2.142 RESID 151 (K): HA 5.160 5.160 4.565 0.595 RESID 151 (K): CA 55.180 55.180 55.392 -0.212 RESID 151 (K): CB 33.670 33.670 34.173 -0.503 RESID 151 (K): H 8.340 8.340 8.394 -0.054 RESID 152 (H): N 125.550 125.550 124.439 1.111 RESID 152 (H): HA 4.730 4.730 4.705 0.025 RESID 152 (H): CA 55.490 55.490 55.613 -0.123 RESID 152 (H): CB 35.670 35.670 32.791 2.879 RESID 152 (H): H 9.100 9.100 8.415 0.685 RESID 153 (S): N 119.920 119.920 119.540 0.380 RESID 153 (S): HA 5.060 5.060 4.257 0.803 RESID 153 (S): CA 57.050 57.050 59.582 -2.532 RESID 153 (S): CB 62.510 62.510 63.609 -1.099 RESID 153 (S): H 8.100 8.100 7.831 0.269 RESID 154 (V): N 129.400 129.400 124.209 5.191 RESID 154 (V): HA 4.560 4.560 4.425 0.135 RESID 154 (V): CA 60.640 60.640 60.857 -0.217 RESID 154 (V): CB 35.610 35.610 35.890 -0.280 RESID 154 (V): H 9.290 9.290 9.144 0.146 RESID 155 (K): N 124.780 124.780 124.324 0.456 RESID 155 (K): HA 4.380 4.380 4.582 -0.202 RESID 155 (K): CA 58.280 58.280 56.357 1.923 RESID 155 (K): CB 33.620 33.620 33.279 0.341 RESID 155 (K): H 8.780 8.780 8.735 0.045 RESID 156 (N): N 122.160 122.160 123.565 -1.405 RESID 156 (N): HA 4.550 4.550 3.390 1.160 RESID 156 (N): CA 55.300 55.300 56.267 -0.967 RESID 156 (N): CB 36.920 36.920 38.232 -1.312 RESID 156 (N): H 8.480 8.480 8.649 -0.169 RESID 157 (T): N 104.530 104.530 107.404 -2.874 RESID 157 (T): HA 4.190 4.190 4.094 0.096 RESID 157 (T): CA 62.070 62.070 63.453 -1.383 RESID 157 (T): CB 68.360 68.360 68.429 -0.069 RESID 157 (T): H 7.060 7.060 8.115 -1.055 RESID 158 (E): N 119.560 119.560 119.545 0.015 RESID 158 (E): HA 4.320 4.320 4.638 -0.318 RESID 158 (E): CA 56.260 56.260 58.105 -1.845 RESID 158 (E): CB 29.100 29.100 30.835 -1.735 RESID 158 (E): H 7.990 7.990 8.310 -0.320 RESID 159 (F): N 111.580 111.580 115.411 -3.831 RESID 159 (F): HA 5.660 5.660 4.946 0.714 RESID 159 (F): CA 56.060 56.060 55.988 0.072 RESID 159 (F): CB 42.290 42.290 41.179 1.111 RESID 159 (F): H 7.070 7.070 7.470 -0.400 RESID 160 (R): N 116.430 116.430 119.412 -2.982 RESID 160 (R): HA 4.740 4.740 4.616 0.124 RESID 160 (R): CA 53.860 53.860 54.621 -0.761 RESID 160 (R): CB 33.740 33.740 35.334 -1.594 RESID 160 (R): H 8.950 8.950 9.162 -0.212 RESID 161 (K): N 123.140 123.140 123.862 -0.722 RESID 161 (K): HA 4.380 4.380 4.458 -0.078 RESID 161 (K): CA 58.220 58.220 56.276 1.944 RESID 161 (K): CB 33.830 33.830 33.306 0.524 RESID 161 (K): H 8.990 8.990 8.559 0.431 N HA C CA CB H RESID 99 (M): ----- -0.044 ----- 0.429 -1.458 ----- RESID 100 (G): 1.974 ----- ----- 1.454 ----- 0.027 RESID 101 (P): ----- 0.019 ----- -0.294 -0.001 ----- RESID 102 (K): 2.552 0.221 ----- -1.032 0.434 0.333 RESID 103 (D): 1.884 -0.110 ----- 0.580 -0.272 0.396 RESID 104 (I): -2.413 -0.167 ----- 0.186 -0.858 -0.343 RESID 105 (V): -0.486 -0.255 ----- 0.522 -1.133 -0.061 RESID 106 (D): 1.607 -0.188 ----- 0.343 0.014 0.103 RESID 107 (P): ----- -0.119 ----- 1.017 1.758 ----- RESID 108 (A): 0.213 -0.022 ----- -0.318 0.093 0.657 RESID 109 (T): -0.802 0.145 ----- -1.406 1.660 -0.126 RESID 110 (P): ----- 0.298 ----- -0.372 -0.538 ----- RESID 111 (Y): 4.253 0.101 ----- 0.279 -1.135 1.284 RESID 112 (P): ----- -0.413 ----- 1.230 -0.131 ----- RESID 113 (G): 0.268 ----- ----- -0.008 ----- 0.751 RESID 114 (D): -0.565 -0.216 ----- 1.490 -0.411 0.762 RESID 115 (K): 0.133 0.368 ----- -0.343 0.274 -0.102 RESID 116 (V): 0.556 0.598 ----- -1.339 0.705 0.364 RESID 117 (I): -4.475 0.018 ----- -0.490 -0.327 0.173 RESID 118 (I): -0.451 0.095 ----- 0.404 -1.663 0.116 RESID 119 (T): 1.321 0.068 ----- 1.003 -0.600 0.712 RESID 120 (E): -0.749 0.217 ----- -0.275 0.901 0.086 RESID 121 (G): -0.234 ----- ----- 0.107 ----- 0.466 RESID 122 (A): 1.845 -0.232 ----- 1.124 -0.403 0.401 RESID 123 (F): -2.018 -0.309 ----- -1.344 -0.638 1.257 RESID 124 (E): -0.561 -0.413 ----- 1.181 -0.736 -0.162 RESID 125 (G): -0.285 ----- ----- 0.180 ----- 0.296 RESID 126 (F): 0.128 -0.183 ----- 3.100 -1.399 1.104 RESID 127 (Q): 0.165 -0.237 ----- 0.141 -1.230 -0.061 RESID 128 (A): -0.146 -0.263 ----- 0.524 2.184 -0.124 RESID 129 (I): 0.316 0.112 ----- 1.535 0.523 0.479 RESID 130 (F): 1.814 -0.455 ----- -0.312 1.465 0.924 RESID 131 (T): 4.211 0.251 ----- -0.272 -0.560 -1.118 RESID 132 (E): -3.736 0.014 ----- -1.029 -2.431 -0.911 RESID 133 (P): ----- 0.139 ----- 0.798 0.319 ----- RESID 134 (D): 0.627 0.512 ----- -2.675 0.149 0.125 RESID 135 (G): -0.261 ----- ----- -0.102 ----- 0.716 RESID 136 (E): -2.396 0.255 ----- -0.184 0.804 -0.022 RESID 137 (A): -2.604 0.532 ----- -1.857 2.168 0.838 RESID 138 (R): 1.035 0.483 ----- -0.097 1.356 -0.986 RESID 139 (S): 1.210 -0.058 ----- 1.565 1.062 0.489 RESID 140 (M): -1.214 0.414 ----- -1.754 -2.479 0.385 RESID 141 (L): 3.354 -0.031 ----- -1.307 -0.926 0.801 RESID 142 (L): -0.760 0.173 ----- -0.173 -0.291 0.627 RESID 143 (L): 2.468 0.002 ----- 1.277 1.321 0.903 RESID 144 (N): -1.229 -0.094 ----- 0.569 0.048 0.270 RESID 145 (L): 2.141 0.150 ----- -0.258 -1.522 0.280 RESID 146 (I): 1.332 -0.046 ----- 0.826 -2.527 0.330 RESID 147 (N): -2.695 0.041 ----- -0.848 -0.457 0.381 RESID 148 (K): 1.600 0.119 ----- -0.172 0.773 -0.148 RESID 149 (E): 0.902 0.460 ----- -1.149 1.065 -0.084 RESID 150 (I): 1.877 -0.135 ----- 0.134 0.274 -0.501 RESID 151 (K): 2.142 0.595 ----- -0.212 -0.503 -0.054 RESID 152 (H): 1.111 0.025 ----- -0.123 2.879 0.685 RESID 153 (S): 0.380 0.803 ----- -2.532 -1.099 0.269 RESID 154 (V): 5.191 0.135 ----- -0.217 -0.280 0.146 RESID 155 (K): 0.456 -0.202 ----- 1.923 0.341 0.045 RESID 156 (N): -1.405 1.160 ----- -0.967 -1.312 -0.169 RESID 157 (T): -2.874 0.096 ----- -1.383 -0.069 -1.055 RESID 158 (E): 0.015 -0.318 ----- -1.845 -1.735 -0.320 RESID 159 (F): -3.831 0.714 ----- 0.072 1.111 -0.400 RESID 160 (R): -2.982 0.124 ----- -0.761 -1.594 -0.212 RESID 161 (K): -0.722 -0.078 ----- 1.944 0.524 0.431 DATA CS_STAT_INFO N RMS: 2.018 ppm Count: 57 Average Difference: -0.161 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 69 Average Difference: -0.099 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 64 Average Difference: 0.029 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 59 Average Difference: 0.107 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 57 Average Difference: -0.201 +/- 0.532 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 3.880 0.480 RESID 98 (A): CA 52.640 52.640 54.108 -1.468 RESID 98 (A): CB 19.420 19.420 17.205 2.215 RESID 99 (M): HA 4.560 4.560 4.330 0.230 RESID 99 (M): CA 55.230 55.230 55.497 -0.267 RESID 99 (M): CB 33.160 33.160 32.517 0.643 RESID 100 (G): N 110.830 110.830 106.695 4.135 RESID 100 (G): CA 44.610 44.610 43.552 1.058 RESID 100 (G): H 8.390 8.390 7.422 0.968 RESID 101 (P): HA 4.410 4.410 4.435 -0.025 RESID 101 (P): CA 63.430 63.430 63.891 -0.461 RESID 101 (P): CB 32.210 32.210 32.342 -0.132 RESID 102 (K): N 120.350 120.350 117.454 2.896 RESID 102 (K): HA 4.320 4.320 4.103 0.217 RESID 102 (K): CA 56.260 56.260 57.236 -0.976 RESID 102 (K): CB 33.000 33.000 32.128 0.872 RESID 102 (K): H 8.420 8.420 7.886 0.534 RESID 103 (D): N 120.730 120.730 119.212 1.518 RESID 103 (D): HA 4.590 4.590 4.635 -0.045 RESID 103 (D): CA 54.550 54.550 54.459 0.091 RESID 103 (D): CB 41.310 41.310 41.510 -0.199 RESID 103 (D): H 8.190 8.190 7.710 0.480 RESID 104 (I): N 120.470 120.470 122.037 -1.567 RESID 104 (I): HA 4.170 4.170 4.384 -0.214 RESID 104 (I): CA 60.950 60.950 60.610 0.340 RESID 104 (I): CB 38.840 38.840 39.770 -0.930 RESID 104 (I): H 7.970 7.970 8.268 -0.298 RESID 105 (V): N 124.660 124.660 120.376 4.284 RESID 105 (V): HA 4.090 4.090 4.581 -0.491 RESID 105 (V): CA 61.970 61.970 60.526 1.444 RESID 105 (V): CB 32.920 32.920 34.106 -1.186 RESID 105 (V): H 8.170 8.170 8.031 0.139 RESID 106 (D): N 126.470 126.470 124.865 1.605 RESID 106 (D): HA 4.870 4.870 4.812 0.058 RESID 106 (D): CA 52.030 52.030 53.257 -1.227 RESID 106 (D): CB 41.590 41.590 41.800 -0.210 RESID 106 (D): H 8.480 8.480 8.564 -0.084 RESID 107 (P): HA 4.410 4.410 4.556 -0.146 RESID 107 (P): CA 63.780 63.780 62.807 0.973 RESID 107 (P): CB 32.180 32.180 30.116 2.064 RESID 108 (A): N 122.170 122.170 123.804 -1.634 RESID 108 (A): HA 4.320 4.320 4.152 0.168 RESID 108 (A): CA 52.370 52.370 53.778 -1.408 RESID 108 (A): CB 19.330 19.330 19.232 0.098 RESID 108 (A): H 8.410 8.410 8.356 0.054 RESID 109 (T): N 117.030 117.030 115.429 1.601 RESID 109 (T): HA 4.270 4.270 4.542 -0.272 RESID 109 (T): CA 60.620 60.620 59.241 1.379 RESID 109 (T): CB 70.150 70.150 69.648 0.502 RESID 109 (T): H 7.750 7.750 7.930 -0.180 RESID 110 (P): HA 4.450 4.450 4.461 -0.011 RESID 110 (P): CA 62.100 62.100 62.807 -0.707 RESID 110 (P): CB 31.430 31.430 32.421 -0.991 RESID 111 (Y): N 123.250 123.250 123.552 -0.302 RESID 111 (Y): HA 4.770 4.770 4.490 0.280 RESID 111 (Y): CA 55.620 55.620 56.594 -0.974 RESID 111 (Y): CB 39.240 39.240 37.945 1.295 RESID 111 (Y): H 9.110 9.110 8.490 0.620 RESID 112 (P): HA 4.130 4.130 4.381 -0.251 RESID 112 (P): CA 64.710 64.710 63.808 0.902 RESID 112 (P): CB 31.530 31.530 31.664 -0.134 RESID 113 (G): N 114.380 114.380 114.287 0.093 RESID 113 (G): CA 44.930 44.930 44.912 0.018 RESID 113 (G): H 9.260 9.260 8.516 0.744 RESID 114 (D): N 122.360 122.360 122.692 -0.332 RESID 114 (D): HA 4.710 4.710 4.749 -0.039 RESID 114 (D): CA 55.410 55.410 54.672 0.738 RESID 114 (D): CB 41.600 41.600 41.805 -0.205 RESID 114 (D): H 8.760 8.760 7.882 0.878 RESID 115 (K): N 120.640 120.640 119.191 1.449 RESID 115 (K): HA 4.990 4.990 4.663 0.327 RESID 115 (K): CA 56.370 56.370 56.239 0.131 RESID 115 (K): CB 33.540 33.540 33.556 -0.016 RESID 115 (K): H 8.490 8.490 8.481 0.009 RESID 116 (V): N 116.490 116.490 116.975 -0.485 RESID 116 (V): HA 5.240 5.240 4.608 0.632 RESID 116 (V): CA 58.300 58.300 60.118 -1.818 RESID 116 (V): CB 36.040 36.040 35.478 0.562 RESID 116 (V): H 9.170 9.170 8.828 0.342 RESID 117 (I): N 118.710 118.710 123.230 -4.520 RESID 117 (I): HA 5.130 5.130 4.669 0.461 RESID 117 (I): CA 57.800 57.800 58.390 -0.590 RESID 117 (I): CB 42.470 42.470 42.352 0.118 RESID 117 (I): H 9.200 9.200 8.247 0.953 RESID 118 (I): N 128.230 128.230 127.656 0.574 RESID 118 (I): HA 4.620 4.620 4.476 0.144 RESID 118 (I): CA 62.150 62.150 61.593 0.557 RESID 118 (I): CB 37.210 37.210 38.876 -1.666 RESID 118 (I): H 8.450 8.450 8.284 0.166 RESID 119 (T): N 120.310 120.310 118.926 1.384 RESID 119 (T): HA 4.530 4.530 4.512 0.018 RESID 119 (T): CA 62.520 62.520 61.644 0.876 RESID 119 (T): CB 69.070 69.070 69.830 -0.760 RESID 119 (T): H 9.300 9.300 8.756 0.544 RESID 120 (E): N 119.290 119.290 120.232 -0.942 RESID 120 (E): HA 4.750 4.750 4.533 0.217 RESID 120 (E): CA 55.440 55.440 55.589 -0.149 RESID 120 (E): CB 34.540 34.540 32.472 2.068 RESID 120 (E): H 7.550 7.550 7.526 0.024 RESID 121 (G): N 107.370 107.370 109.166 -1.796 RESID 121 (G): CA 44.720 44.720 44.636 0.084 RESID 121 (G): H 8.720 8.720 8.339 0.381 RESID 122 (A): N 124.040 124.040 122.834 1.206 RESID 122 (A): HA 3.870 3.870 4.183 -0.313 RESID 122 (A): CA 54.750 54.750 54.010 0.740 RESID 122 (A): CB 18.390 18.390 18.664 -0.274 RESID 122 (A): H 8.710 8.710 8.415 0.295 RESID 123 (F): N 114.380 114.380 117.570 -3.190 RESID 123 (F): HA 4.470 4.470 4.768 -0.298 RESID 123 (F): CA 56.270 56.270 56.658 -0.388 RESID 123 (F): CB 37.990 37.990 38.540 -0.550 RESID 123 (F): H 9.010 9.010 7.753 1.257 RESID 124 (E): N 119.730 119.730 120.671 -0.941 RESID 124 (E): HA 3.440 3.440 4.111 -0.671 RESID 124 (E): CA 58.910 58.910 58.237 0.673 RESID 124 (E): CB 29.120 29.120 29.885 -0.765 RESID 124 (E): H 7.230 7.230 7.635 -0.405 RESID 125 (G): N 114.210 114.210 114.101 0.109 RESID 125 (G): CA 45.120 45.120 44.944 0.176 RESID 125 (G): H 8.970 8.970 8.657 0.313 RESID 126 (F): N 120.870 120.870 121.954 -1.084 RESID 126 (F): HA 4.620 4.620 4.737 -0.117 RESID 126 (F): CA 58.620 58.620 57.257 1.363 RESID 126 (F): CB 38.960 38.960 40.206 -1.246 RESID 126 (F): H 8.520 8.520 7.765 0.755 RESID 127 (Q): N 119.760 119.760 123.746 -3.986 RESID 127 (Q): HA 5.190 5.190 4.777 0.413 RESID 127 (Q): CA 55.020 55.020 56.438 -1.418 RESID 127 (Q): CB 30.390 30.390 29.649 0.741 RESID 127 (Q): H 8.680 8.680 8.875 -0.195 RESID 128 (A): N 123.160 123.160 125.407 -2.247 RESID 128 (A): HA 5.010 5.010 5.472 -0.462 RESID 128 (A): CA 50.570 50.570 49.615 0.955 RESID 128 (A): CB 25.070 25.070 22.968 2.102 RESID 128 (A): H 8.970 8.970 9.132 -0.162 RESID 129 (I): N 118.580 118.580 118.772 -0.192 RESID 129 (I): HA 4.890 4.890 4.876 0.014 RESID 129 (I): CA 58.850 58.850 57.430 1.420 RESID 129 (I): CB 40.780 40.780 39.948 0.832 RESID 129 (I): H 8.350 8.350 7.809 0.541 RESID 130 (F): N 127.460 127.460 126.578 0.882 RESID 130 (F): HA 4.310 4.310 4.526 -0.216 RESID 130 (F): CA 58.530 58.530 59.269 -0.739 RESID 130 (F): CB 39.280 39.280 37.188 2.092 RESID 130 (F): H 9.100 9.100 8.277 0.823 RESID 131 (T): N 120.740 120.740 116.654 4.086 RESID 131 (T): HA 4.510 4.510 4.156 0.354 RESID 131 (T): CA 63.180 63.180 63.774 -0.594 RESID 131 (T): CB 69.170 69.170 69.550 -0.380 RESID 131 (T): H 7.860 7.860 8.928 -1.068 RESID 132 (E): N 116.170 116.170 120.261 -4.091 RESID 132 (E): HA 4.570 4.570 4.614 -0.044 RESID 132 (E): CA 54.720 54.720 55.040 -0.320 RESID 132 (E): CB 29.420 29.420 31.345 -1.925 RESID 132 (E): H 6.760 6.760 7.693 -0.933 RESID 133 (P): HA 4.780 4.780 4.724 0.056 RESID 133 (P): CA 63.560 63.560 62.827 0.733 RESID 133 (P): CB 32.690 32.690 32.297 0.393 RESID 134 (D): N 123.840 123.840 124.036 -0.196 RESID 134 (D): HA 4.900 4.900 4.371 0.529 RESID 134 (D): CA 52.270 52.270 55.335 -3.065 RESID 134 (D): CB 41.480 41.480 41.347 0.133 RESID 134 (D): H 8.650 8.650 8.444 0.206 RESID 135 (G): N 108.760 108.760 107.629 1.131 RESID 135 (G): CA 44.790 44.790 44.522 0.269 RESID 135 (G): H 8.100 8.100 7.402 0.698 RESID 136 (E): N 117.700 117.700 118.853 -1.153 RESID 136 (E): HA 4.210 4.210 4.148 0.062 RESID 136 (E): CA 58.100 58.100 57.940 0.160 RESID 136 (E): CB 30.390 30.390 29.920 0.470 RESID 136 (E): H 8.470 8.470 8.644 -0.174 RESID 137 (A): N 119.360 119.360 121.730 -2.370 RESID 137 (A): HA 4.680 4.680 4.226 0.454 RESID 137 (A): CA 52.070 52.070 53.488 -1.418 RESID 137 (A): CB 21.170 21.170 18.982 2.188 RESID 137 (A): H 8.730 8.730 7.979 0.751 RESID 138 (R): N 117.660 117.660 118.585 -0.925 RESID 138 (R): HA 5.110 5.110 4.770 0.340 RESID 138 (R): CA 55.070 55.070 55.428 -0.358 RESID 138 (R): CB 34.990 34.990 31.939 3.051 RESID 138 (R): H 7.050 7.050 7.950 -0.900 RESID 139 (S): N 115.710 115.710 116.901 -1.191 RESID 139 (S): HA 4.870 4.870 4.946 -0.076 RESID 139 (S): CA 59.150 59.150 56.910 2.240 RESID 139 (S): CB 67.990 67.990 66.914 1.076 RESID 139 (S): H 9.380 9.380 9.368 0.012 RESID 140 (M): N 120.590 120.590 122.254 -1.664 RESID 140 (M): HA 4.870 4.870 4.463 0.407 RESID 140 (M): CA 53.450 53.450 54.026 -0.576 RESID 140 (M): CB 30.700 30.700 31.404 -0.704 RESID 140 (M): H 9.140 9.140 8.786 0.354 RESID 141 (L): N 127.060 127.060 124.892 2.168 RESID 141 (L): HA 4.990 4.990 4.819 0.171 RESID 141 (L): CA 52.270 52.270 53.661 -1.391 RESID 141 (L): CB 44.210 44.210 44.353 -0.143 RESID 141 (L): H 8.930 8.930 8.146 0.784 RESID 142 (L): N 122.560 122.560 124.367 -1.807 RESID 142 (L): HA 4.900 4.900 4.656 0.244 RESID 142 (L): CA 53.650 53.650 53.380 0.270 RESID 142 (L): CB 43.880 43.880 43.399 0.481 RESID 142 (L): H 9.150 9.150 7.933 1.218 RESID 143 (L): N 129.210 129.210 126.818 2.392 RESID 143 (L): HA 4.550 4.550 4.479 0.071 RESID 143 (L): CA 55.150 55.150 54.073 1.077 RESID 143 (L): CB 44.330 44.330 42.572 1.758 RESID 143 (L): H 9.250 9.250 8.106 1.144 RESID 144 (N): N 120.920 120.920 120.689 0.231 RESID 144 (N): HA 4.990 4.990 5.073 -0.083 RESID 144 (N): CA 52.910 52.910 52.267 0.643 RESID 144 (N): CB 39.020 39.020 39.285 -0.265 RESID 144 (N): H 8.750 8.750 8.248 0.502 RESID 145 (L): N 125.560 125.560 122.916 2.644 RESID 145 (L): HA 4.660 4.660 4.847 -0.187 RESID 145 (L): CA 53.700 53.700 53.794 -0.094 RESID 145 (L): CB 42.100 42.100 43.802 -1.702 RESID 145 (L): H 8.360 8.360 8.026 0.334 RESID 146 (I): N 119.420 119.420 120.388 -0.968 RESID 146 (I): HA 3.630 3.630 3.734 -0.104 RESID 146 (I): CA 64.560 64.560 63.594 0.966 RESID 146 (I): CB 35.570 35.570 38.171 -2.601 RESID 146 (I): H 8.620 8.620 8.714 -0.094 RESID 147 (N): N 116.700 116.700 119.194 -2.494 RESID 147 (N): HA 4.620 4.620 4.687 -0.067 RESID 147 (N): CA 53.700 53.700 54.647 -0.947 RESID 147 (N): CB 38.310 38.310 38.620 -0.310 RESID 147 (N): H 8.590 8.590 8.529 0.061 RESID 148 (K): N 117.610 117.610 116.336 1.274 RESID 148 (K): HA 4.510 4.510 4.510 0.000 RESID 148 (K): CA 55.480 55.480 55.438 0.042 RESID 148 (K): CB 34.730 34.730 35.138 -0.408 RESID 148 (K): H 7.490 7.490 7.681 -0.191 RESID 149 (E): N 121.920 121.920 119.823 2.097 RESID 149 (E): HA 5.070 5.070 4.744 0.326 RESID 149 (E): CA 55.350 55.350 55.563 -0.213 RESID 149 (E): CB 31.640 31.640 31.058 0.582 RESID 149 (E): H 8.370 8.370 8.439 -0.069 RESID 150 (I): N 121.390 121.390 119.577 1.813 RESID 150 (I): HA 4.510 4.510 4.574 -0.064 RESID 150 (I): CA 59.350 59.350 59.777 -0.427 RESID 150 (I): CB 41.700 41.700 41.315 0.385 RESID 150 (I): H 8.620 8.620 8.122 0.498 RESID 151 (K): N 125.050 125.050 125.182 -0.132 RESID 151 (K): HA 5.160 5.160 4.390 0.770 RESID 151 (K): CA 55.180 55.180 55.852 -0.672 RESID 151 (K): CB 33.670 33.670 33.417 0.253 RESID 151 (K): H 8.340 8.340 8.461 -0.121 RESID 152 (H): N 125.550 125.550 123.895 1.655 RESID 152 (H): HA 4.730 4.730 4.749 -0.019 RESID 152 (H): CA 55.490 55.490 54.637 0.853 RESID 152 (H): CB 35.670 35.670 33.799 1.871 RESID 152 (H): H 9.100 9.100 8.191 0.909 RESID 153 (S): N 119.920 119.920 120.455 -0.535 RESID 153 (S): HA 5.060 5.060 4.538 0.522 RESID 153 (S): CA 57.050 57.050 58.361 -1.311 RESID 153 (S): CB 62.510 62.510 63.768 -1.258 RESID 153 (S): H 8.100 8.100 8.278 -0.178 RESID 154 (V): N 129.400 129.400 122.689 6.711 RESID 154 (V): HA 4.560 4.560 4.547 0.013 RESID 154 (V): CA 60.640 60.640 60.368 0.272 RESID 154 (V): CB 35.610 35.610 36.007 -0.397 RESID 154 (V): H 9.290 9.290 9.086 0.204 RESID 155 (K): N 124.780 124.780 123.336 1.444 RESID 155 (K): HA 4.380 4.380 4.838 -0.458 RESID 155 (K): CA 58.280 58.280 55.369 2.911 RESID 155 (K): CB 33.620 33.620 34.112 -0.492 RESID 155 (K): H 8.780 8.780 8.352 0.428 RESID 156 (N): N 122.160 122.160 122.492 -0.332 RESID 156 (N): HA 4.550 4.550 3.578 0.972 RESID 156 (N): CA 55.300 55.300 56.324 -1.024 RESID 156 (N): CB 36.920 36.920 38.170 -1.250 RESID 156 (N): H 8.480 8.480 8.834 -0.354 RESID 157 (T): N 104.530 104.530 107.561 -3.031 RESID 157 (T): HA 4.190 4.190 4.086 0.104 RESID 157 (T): CA 62.070 62.070 63.453 -1.383 RESID 157 (T): CB 68.360 68.360 69.084 -0.724 RESID 157 (T): H 7.060 7.060 7.980 -0.920 RESID 158 (E): N 119.560 119.560 120.237 -0.677 RESID 158 (E): HA 4.320 4.320 4.735 -0.415 RESID 158 (E): CA 56.260 56.260 58.361 -2.101 RESID 158 (E): CB 29.100 29.100 31.178 -2.078 RESID 158 (E): H 7.990 7.990 8.341 -0.351 RESID 159 (F): N 111.580 111.580 114.917 -3.337 RESID 159 (F): HA 5.660 5.660 4.997 0.663 RESID 159 (F): CA 56.060 56.060 55.845 0.215 RESID 159 (F): CB 42.290 42.290 41.381 0.909 RESID 159 (F): H 7.070 7.070 7.569 -0.499 RESID 160 (R): N 116.430 116.430 119.350 -2.920 RESID 160 (R): HA 4.740 4.740 4.557 0.183 RESID 160 (R): CA 53.860 53.860 54.450 -0.590 RESID 160 (R): CB 33.740 33.740 35.082 -1.342 RESID 160 (R): H 8.950 8.950 8.988 -0.038 RESID 161 (K): N 123.140 123.140 124.898 -1.758 RESID 161 (K): HA 4.380 4.380 4.408 -0.028 RESID 161 (K): CA 58.220 58.220 56.778 1.442 RESID 161 (K): CB 33.830 33.830 32.499 1.331 RESID 161 (K): H 8.990 8.990 8.551 0.439 N HA C CA CB H RESID 99 (M): ----- 0.230 ----- -0.267 0.643 ----- RESID 100 (G): 4.135 ----- ----- 1.058 ----- 0.968 RESID 101 (P): ----- -0.025 ----- -0.461 -0.132 ----- RESID 102 (K): 2.896 0.217 ----- -0.976 0.872 0.534 RESID 103 (D): 1.518 -0.045 ----- 0.091 -0.199 0.480 RESID 104 (I): -1.567 -0.214 ----- 0.340 -0.930 -0.298 RESID 105 (V): 4.284 -0.491 ----- 1.444 -1.186 0.139 RESID 106 (D): 1.605 0.058 ----- -1.227 -0.210 -0.084 RESID 107 (P): ----- -0.146 ----- 0.973 2.064 ----- RESID 108 (A): -1.634 0.168 ----- -1.408 0.098 0.054 RESID 109 (T): 1.601 -0.272 ----- 1.379 0.502 -0.180 RESID 110 (P): ----- -0.011 ----- -0.707 -0.991 ----- RESID 111 (Y): -0.302 0.280 ----- -0.974 1.295 0.620 RESID 112 (P): ----- -0.251 ----- 0.902 -0.134 ----- RESID 113 (G): 0.093 ----- ----- 0.018 ----- 0.744 RESID 114 (D): -0.332 -0.039 ----- 0.738 -0.205 0.878 RESID 115 (K): 1.449 0.327 ----- 0.131 -0.016 0.009 RESID 116 (V): -0.485 0.632 ----- -1.818 0.562 0.342 RESID 117 (I): -4.520 0.461 ----- -0.590 0.118 0.953 RESID 118 (I): 0.574 0.144 ----- 0.557 -1.666 0.166 RESID 119 (T): 1.384 0.018 ----- 0.876 -0.760 0.544 RESID 120 (E): -0.942 0.217 ----- -0.149 2.068 0.024 RESID 121 (G): -1.796 ----- ----- 0.084 ----- 0.381 RESID 122 (A): 1.206 -0.313 ----- 0.740 -0.274 0.295 RESID 123 (F): -3.190 -0.298 ----- -0.388 -0.550 1.257 RESID 124 (E): -0.941 -0.671 ----- 0.673 -0.765 -0.405 RESID 125 (G): 0.109 ----- ----- 0.176 ----- 0.313 RESID 126 (F): -1.084 -0.117 ----- 1.363 -1.246 0.755 RESID 127 (Q): -3.986 0.413 ----- -1.418 0.741 -0.195 RESID 128 (A): -2.247 -0.462 ----- 0.955 2.102 -0.162 RESID 129 (I): -0.192 0.014 ----- 1.420 0.832 0.541 RESID 130 (F): 0.882 -0.216 ----- -0.739 2.092 0.823 RESID 131 (T): 4.086 0.354 ----- -0.594 -0.380 -1.068 RESID 132 (E): -4.091 -0.044 ----- -0.320 -1.925 -0.933 RESID 133 (P): ----- 0.056 ----- 0.733 0.393 ----- RESID 134 (D): -0.196 0.529 ----- -3.065 0.133 0.206 RESID 135 (G): 1.131 ----- ----- 0.269 ----- 0.698 RESID 136 (E): -1.153 0.062 ----- 0.160 0.470 -0.174 RESID 137 (A): -2.370 0.454 ----- -1.418 2.188 0.751 RESID 138 (R): -0.925 0.340 ----- -0.358 3.051 -0.900 RESID 139 (S): -1.191 -0.076 ----- 2.240 1.076 0.012 RESID 140 (M): -1.664 0.407 ----- -0.576 -0.704 0.354 RESID 141 (L): 2.168 0.171 ----- -1.391 -0.143 0.784 RESID 142 (L): -1.807 0.244 ----- 0.270 0.481 1.218 RESID 143 (L): 2.392 0.071 ----- 1.077 1.758 1.144 RESID 144 (N): 0.231 -0.083 ----- 0.643 -0.265 0.502 RESID 145 (L): 2.644 -0.187 ----- -0.094 -1.702 0.334 RESID 146 (I): -0.968 -0.104 ----- 0.966 -2.601 -0.094 RESID 147 (N): -2.494 -0.067 ----- -0.947 -0.310 0.061 RESID 148 (K): 1.274 0.000 ----- 0.042 -0.408 -0.191 RESID 149 (E): 2.097 0.326 ----- -0.213 0.582 -0.069 RESID 150 (I): 1.813 -0.064 ----- -0.427 0.385 0.498 RESID 151 (K): -0.132 0.770 ----- -0.672 0.253 -0.121 RESID 152 (H): 1.655 -0.019 ----- 0.853 1.871 0.909 RESID 153 (S): -0.535 0.522 ----- -1.311 -1.258 -0.178 RESID 154 (V): 6.711 0.013 ----- 0.272 -0.397 0.204 RESID 155 (K): 1.444 -0.458 ----- 2.911 -0.492 0.428 RESID 156 (N): -0.332 0.972 ----- -1.024 -1.250 -0.354 RESID 157 (T): -3.031 0.104 ----- -1.383 -0.724 -0.920 RESID 158 (E): -0.677 -0.415 ----- -2.101 -2.078 -0.351 RESID 159 (F): -3.337 0.663 ----- 0.215 0.909 -0.499 RESID 160 (R): -2.920 0.183 ----- -0.590 -1.342 -0.038 RESID 161 (K): -1.758 -0.028 ----- 1.442 1.331 0.439 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 57 Average Difference: 0.060 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 69 Average Difference: -0.103 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 64 Average Difference: 0.048 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 59 Average Difference: -0.099 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 57 Average Difference: -0.213 +/- 0.543 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.484 -0.124 RESID 98 (A): CA 52.640 52.640 52.003 0.637 RESID 98 (A): CB 19.420 19.420 19.571 -0.151 RESID 99 (M): HA 4.560 4.560 4.296 0.264 RESID 99 (M): CA 55.230 55.230 56.577 -1.347 RESID 99 (M): CB 33.160 33.160 32.969 0.191 RESID 100 (G): N 110.830 110.830 104.044 6.786 RESID 100 (G): CA 44.610 44.610 44.564 0.046 RESID 100 (G): H 8.390 8.390 7.725 0.665 RESID 101 (P): HA 4.410 4.410 4.548 -0.138 RESID 101 (P): CA 63.430 63.430 63.312 0.118 RESID 101 (P): CB 32.210 32.210 32.473 -0.263 RESID 102 (K): N 120.350 120.350 117.613 2.737 RESID 102 (K): HA 4.320 4.320 4.111 0.209 RESID 102 (K): CA 56.260 56.260 57.211 -0.951 RESID 102 (K): CB 33.000 33.000 32.080 0.920 RESID 102 (K): H 8.420 8.420 7.877 0.543 RESID 103 (D): N 120.730 120.730 119.723 1.007 RESID 103 (D): HA 4.590 4.590 4.570 0.020 RESID 103 (D): CA 54.550 54.550 54.609 -0.059 RESID 103 (D): CB 41.310 41.310 41.379 -0.069 RESID 103 (D): H 8.190 8.190 7.580 0.610 RESID 104 (I): N 120.470 120.470 119.948 0.522 RESID 104 (I): HA 4.170 4.170 3.922 0.248 RESID 104 (I): CA 60.950 60.950 62.756 -1.806 RESID 104 (I): CB 38.840 38.840 38.212 0.628 RESID 104 (I): H 7.970 7.970 8.116 -0.146 RESID 105 (V): N 124.660 124.660 114.599 10.061 RESID 105 (V): HA 4.090 4.090 4.311 -0.221 RESID 105 (V): CA 61.970 61.970 61.032 0.938 RESID 105 (V): CB 32.920 32.920 33.504 -0.584 RESID 105 (V): H 8.170 8.170 7.517 0.653 RESID 106 (D): N 126.470 126.470 124.729 1.741 RESID 106 (D): HA 4.870 4.870 5.063 -0.193 RESID 106 (D): CA 52.030 52.030 51.623 0.407 RESID 106 (D): CB 41.590 41.590 42.642 -1.052 RESID 106 (D): H 8.480 8.480 8.426 0.054 RESID 107 (P): HA 4.410 4.410 4.601 -0.191 RESID 107 (P): CA 63.780 63.780 63.076 0.704 RESID 107 (P): CB 32.180 32.180 30.005 2.175 RESID 108 (A): N 122.170 122.170 123.431 -1.261 RESID 108 (A): HA 4.320 4.320 4.151 0.169 RESID 108 (A): CA 52.370 52.370 53.873 -1.502 RESID 108 (A): CB 19.330 19.330 19.065 0.265 RESID 108 (A): H 8.410 8.410 8.412 -0.002 RESID 109 (T): N 117.030 117.030 116.113 0.917 RESID 109 (T): HA 4.270 4.270 4.398 -0.128 RESID 109 (T): CA 60.620 60.620 61.444 -0.824 RESID 109 (T): CB 70.150 70.150 68.865 1.285 RESID 109 (T): H 7.750 7.750 8.053 -0.303 RESID 110 (P): HA 4.450 4.450 4.381 0.069 RESID 110 (P): CA 62.100 62.100 62.732 -0.632 RESID 110 (P): CB 31.430 31.430 32.097 -0.667 RESID 111 (Y): N 123.250 123.250 122.800 0.450 RESID 111 (Y): HA 4.770 4.770 4.561 0.209 RESID 111 (Y): CA 55.620 55.620 55.987 -0.367 RESID 111 (Y): CB 39.240 39.240 38.259 0.981 RESID 111 (Y): H 9.110 9.110 8.571 0.539 RESID 112 (P): HA 4.130 4.130 4.418 -0.288 RESID 112 (P): CA 64.710 64.710 63.498 1.212 RESID 112 (P): CB 31.530 31.530 31.734 -0.204 RESID 113 (G): N 114.380 114.380 113.429 0.951 RESID 113 (G): CA 44.930 44.930 45.072 -0.142 RESID 113 (G): H 9.260 9.260 8.546 0.714 RESID 114 (D): N 122.360 122.360 122.679 -0.319 RESID 114 (D): HA 4.710 4.710 4.807 -0.097 RESID 114 (D): CA 55.410 55.410 54.260 1.150 RESID 114 (D): CB 41.600 41.600 41.910 -0.310 RESID 114 (D): H 8.760 8.760 7.739 1.021 RESID 115 (K): N 120.640 120.640 120.273 0.367 RESID 115 (K): HA 4.990 4.990 4.685 0.305 RESID 115 (K): CA 56.370 56.370 56.774 -0.404 RESID 115 (K): CB 33.540 33.540 33.283 0.257 RESID 115 (K): H 8.490 8.490 8.595 -0.105 RESID 116 (V): N 116.490 116.490 116.875 -0.385 RESID 116 (V): HA 5.240 5.240 4.625 0.615 RESID 116 (V): CA 58.300 58.300 59.729 -1.429 RESID 116 (V): CB 36.040 36.040 35.225 0.815 RESID 116 (V): H 9.170 9.170 8.906 0.264 RESID 117 (I): N 118.710 118.710 122.536 -3.826 RESID 117 (I): HA 5.130 5.130 4.974 0.156 RESID 117 (I): CA 57.800 57.800 58.235 -0.435 RESID 117 (I): CB 42.470 42.470 42.897 -0.426 RESID 117 (I): H 9.200 9.200 8.388 0.812 RESID 118 (I): N 128.230 128.230 127.081 1.149 RESID 118 (I): HA 4.620 4.620 4.536 0.084 RESID 118 (I): CA 62.150 62.150 60.122 2.028 RESID 118 (I): CB 37.210 37.210 36.617 0.592 RESID 118 (I): H 8.450 8.450 8.230 0.220 RESID 119 (T): N 120.310 120.310 118.089 2.221 RESID 119 (T): HA 4.530 4.530 4.481 0.049 RESID 119 (T): CA 62.520 62.520 62.228 0.292 RESID 119 (T): CB 69.070 69.070 69.976 -0.906 RESID 119 (T): H 9.300 9.300 8.683 0.617 RESID 120 (E): N 119.290 119.290 120.767 -1.477 RESID 120 (E): HA 4.750 4.750 4.571 0.179 RESID 120 (E): CA 55.440 55.440 55.782 -0.343 RESID 120 (E): CB 34.540 34.540 33.439 1.101 RESID 120 (E): H 7.550 7.550 7.627 -0.077 RESID 121 (G): N 107.370 107.370 108.076 -0.706 RESID 121 (G): CA 44.720 44.720 44.550 0.170 RESID 121 (G): H 8.720 8.720 8.246 0.474 RESID 122 (A): N 124.040 124.040 122.776 1.264 RESID 122 (A): HA 3.870 3.870 4.133 -0.263 RESID 122 (A): CA 54.750 54.750 53.800 0.950 RESID 122 (A): CB 18.390 18.390 18.580 -0.190 RESID 122 (A): H 8.710 8.710 8.322 0.388 RESID 123 (F): N 114.380 114.380 117.207 -2.827 RESID 123 (F): HA 4.470 4.470 4.282 0.188 RESID 123 (F): CA 56.270 56.270 56.745 -0.474 RESID 123 (F): CB 37.990 37.990 38.332 -0.342 RESID 123 (F): H 9.010 9.010 7.590 1.420 RESID 124 (E): N 119.730 119.730 120.692 -0.962 RESID 124 (E): HA 3.440 3.440 4.075 -0.635 RESID 124 (E): CA 58.910 58.910 58.102 0.807 RESID 124 (E): CB 29.120 29.120 29.911 -0.791 RESID 124 (E): H 7.230 7.230 7.671 -0.441 RESID 125 (G): N 114.210 114.210 114.337 -0.127 RESID 125 (G): CA 45.120 45.120 45.026 0.094 RESID 125 (G): H 8.970 8.970 8.713 0.257 RESID 126 (F): N 120.870 120.870 121.238 -0.368 RESID 126 (F): HA 4.620 4.620 4.701 -0.081 RESID 126 (F): CA 58.620 58.620 57.962 0.658 RESID 126 (F): CB 38.960 38.960 40.512 -1.552 RESID 126 (F): H 8.520 8.520 7.891 0.629 RESID 127 (Q): N 119.760 119.760 122.114 -2.354 RESID 127 (Q): HA 5.190 5.190 5.205 -0.015 RESID 127 (Q): CA 55.020 55.020 55.381 -0.361 RESID 127 (Q): CB 30.390 30.390 30.250 0.140 RESID 127 (Q): H 8.680 8.680 8.878 -0.198 RESID 128 (A): N 123.160 123.160 126.649 -3.489 RESID 128 (A): HA 5.010 5.010 5.491 -0.481 RESID 128 (A): CA 50.570 50.570 49.392 1.178 RESID 128 (A): CB 25.070 25.070 22.948 2.122 RESID 128 (A): H 8.970 8.970 9.018 -0.048 RESID 129 (I): N 118.580 118.580 118.209 0.371 RESID 129 (I): HA 4.890 4.890 4.945 -0.055 RESID 129 (I): CA 58.850 58.850 57.458 1.392 RESID 129 (I): CB 40.780 40.780 40.460 0.320 RESID 129 (I): H 8.350 8.350 7.865 0.485 RESID 130 (F): N 127.460 127.460 125.550 1.910 RESID 130 (F): HA 4.310 4.310 4.553 -0.243 RESID 130 (F): CA 58.530 58.530 59.430 -0.900 RESID 130 (F): CB 39.280 39.280 37.447 1.833 RESID 130 (F): H 9.100 9.100 8.328 0.772 RESID 131 (T): N 120.740 120.740 116.632 4.108 RESID 131 (T): HA 4.510 4.510 4.211 0.299 RESID 131 (T): CA 63.180 63.180 63.420 -0.240 RESID 131 (T): CB 69.170 69.170 69.571 -0.401 RESID 131 (T): H 7.860 7.860 8.711 -0.851 RESID 132 (E): N 116.170 116.170 118.984 -2.814 RESID 132 (E): HA 4.570 4.570 4.545 0.025 RESID 132 (E): CA 54.720 54.720 55.778 -1.058 RESID 132 (E): CB 29.420 29.420 31.547 -2.127 RESID 132 (E): H 6.760 6.760 7.610 -0.850 RESID 133 (P): HA 4.780 4.780 4.691 0.089 RESID 133 (P): CA 63.560 63.560 63.052 0.508 RESID 133 (P): CB 32.690 32.690 32.392 0.298 RESID 134 (D): N 123.840 123.840 123.800 0.040 RESID 134 (D): HA 4.900 4.900 4.432 0.468 RESID 134 (D): CA 52.270 52.270 55.768 -3.498 RESID 134 (D): CB 41.480 41.480 41.337 0.143 RESID 134 (D): H 8.650 8.650 8.665 -0.015 RESID 135 (G): N 108.760 108.760 105.737 3.023 RESID 135 (G): CA 44.790 44.790 45.127 -0.337 RESID 135 (G): H 8.100 8.100 7.498 0.602 RESID 136 (E): N 117.700 117.700 118.078 -0.378 RESID 136 (E): HA 4.210 4.210 4.178 0.032 RESID 136 (E): CA 58.100 58.100 58.220 -0.120 RESID 136 (E): CB 30.390 30.390 29.798 0.592 RESID 136 (E): H 8.470 8.470 8.616 -0.146 RESID 137 (A): N 119.360 119.360 122.306 -2.946 RESID 137 (A): HA 4.680 4.680 4.252 0.428 RESID 137 (A): CA 52.070 52.070 53.925 -1.855 RESID 137 (A): CB 21.170 21.170 19.252 1.918 RESID 137 (A): H 8.730 8.730 8.008 0.722 RESID 138 (R): N 117.660 117.660 116.929 0.731 RESID 138 (R): HA 5.110 5.110 4.574 0.536 RESID 138 (R): CA 55.070 55.070 55.583 -0.513 RESID 138 (R): CB 34.990 34.990 32.962 2.027 RESID 138 (R): H 7.050 7.050 8.090 -1.040 RESID 139 (S): N 115.710 115.710 114.916 0.794 RESID 139 (S): HA 4.870 4.870 4.951 -0.081 RESID 139 (S): CA 59.150 59.150 57.715 1.435 RESID 139 (S): CB 67.990 67.990 67.515 0.475 RESID 139 (S): H 9.380 9.380 8.690 0.690 RESID 140 (M): N 120.590 120.590 121.622 -1.032 RESID 140 (M): HA 4.870 4.870 4.484 0.386 RESID 140 (M): CA 53.450 53.450 55.332 -1.882 RESID 140 (M): CB 30.700 30.700 33.547 -2.847 RESID 140 (M): H 9.140 9.140 8.702 0.438 RESID 141 (L): N 127.060 127.060 123.607 3.453 RESID 141 (L): HA 4.990 4.990 4.775 0.215 RESID 141 (L): CA 52.270 52.270 53.421 -1.151 RESID 141 (L): CB 44.210 44.210 44.766 -0.556 RESID 141 (L): H 8.930 8.930 8.020 0.910 RESID 142 (L): N 122.560 122.560 123.311 -0.751 RESID 142 (L): HA 4.900 4.900 4.604 0.296 RESID 142 (L): CA 53.650 53.650 53.382 0.268 RESID 142 (L): CB 43.880 43.880 43.754 0.126 RESID 142 (L): H 9.150 9.150 7.874 1.276 RESID 143 (L): N 129.210 129.210 127.465 1.745 RESID 143 (L): HA 4.550 4.550 4.520 0.030 RESID 143 (L): CA 55.150 55.150 53.462 1.688 RESID 143 (L): CB 44.330 44.330 41.527 2.803 RESID 143 (L): H 9.250 9.250 8.240 1.010 RESID 144 (N): N 120.920 120.920 122.797 -1.877 RESID 144 (N): HA 4.990 4.990 4.745 0.245 RESID 144 (N): CA 52.910 52.910 52.564 0.346 RESID 144 (N): CB 39.020 39.020 39.177 -0.157 RESID 144 (N): H 8.750 8.750 8.117 0.633 RESID 145 (L): N 125.560 125.560 123.443 2.117 RESID 145 (L): HA 4.660 4.660 4.934 -0.274 RESID 145 (L): CA 53.700 53.700 53.638 0.062 RESID 145 (L): CB 42.100 42.100 45.176 -3.076 RESID 145 (L): H 8.360 8.360 8.079 0.281 RESID 146 (I): N 119.420 119.420 120.174 -0.754 RESID 146 (I): HA 3.630 3.630 3.755 -0.125 RESID 146 (I): CA 64.560 64.560 63.526 1.034 RESID 146 (I): CB 35.570 35.570 38.224 -2.654 RESID 146 (I): H 8.620 8.620 8.679 -0.059 RESID 147 (N): N 116.700 116.700 119.205 -2.505 RESID 147 (N): HA 4.620 4.620 4.706 -0.086 RESID 147 (N): CA 53.700 53.700 54.590 -0.890 RESID 147 (N): CB 38.310 38.310 38.657 -0.347 RESID 147 (N): H 8.590 8.590 8.543 0.047 RESID 148 (K): N 117.610 117.610 116.255 1.355 RESID 148 (K): HA 4.510 4.510 4.524 -0.014 RESID 148 (K): CA 55.480 55.480 55.453 0.028 RESID 148 (K): CB 34.730 34.730 35.174 -0.444 RESID 148 (K): H 7.490 7.490 7.702 -0.212 RESID 149 (E): N 121.920 121.920 120.094 1.826 RESID 149 (E): HA 5.070 5.070 4.576 0.494 RESID 149 (E): CA 55.350 55.350 55.808 -0.458 RESID 149 (E): CB 31.640 31.640 30.702 0.938 RESID 149 (E): H 8.370 8.370 8.469 -0.099 RESID 150 (I): N 121.390 121.390 120.704 0.686 RESID 150 (I): HA 4.510 4.510 4.627 -0.117 RESID 150 (I): CA 59.350 59.350 59.837 -0.487 RESID 150 (I): CB 41.700 41.700 41.275 0.425 RESID 150 (I): H 8.620 8.620 8.229 0.391 RESID 151 (K): N 125.050 125.050 124.722 0.328 RESID 151 (K): HA 5.160 5.160 4.518 0.642 RESID 151 (K): CA 55.180 55.180 55.464 -0.284 RESID 151 (K): CB 33.670 33.670 34.062 -0.392 RESID 151 (K): H 8.340 8.340 8.427 -0.087 RESID 152 (H): N 125.550 125.550 123.510 2.040 RESID 152 (H): HA 4.730 4.730 4.734 -0.004 RESID 152 (H): CA 55.490 55.490 55.700 -0.210 RESID 152 (H): CB 35.670 35.670 33.699 1.971 RESID 152 (H): H 9.100 9.100 8.136 0.964 RESID 153 (S): N 119.920 119.920 120.591 -0.671 RESID 153 (S): HA 5.060 5.060 4.561 0.499 RESID 153 (S): CA 57.050 57.050 57.888 -0.838 RESID 153 (S): CB 62.510 62.510 63.758 -1.248 RESID 153 (S): H 8.100 8.100 7.942 0.158 RESID 154 (V): N 129.400 129.400 124.132 5.268 RESID 154 (V): HA 4.560 4.560 4.570 -0.010 RESID 154 (V): CA 60.640 60.640 59.677 0.963 RESID 154 (V): CB 35.610 35.610 35.647 -0.037 RESID 154 (V): H 9.290 9.290 8.405 0.885 RESID 155 (K): N 124.780 124.780 125.486 -0.706 RESID 155 (K): HA 4.380 4.380 4.373 0.007 RESID 155 (K): CA 58.280 58.280 57.270 1.010 RESID 155 (K): CB 33.620 33.620 33.061 0.559 RESID 155 (K): H 8.780 8.780 8.758 0.022 RESID 156 (N): N 122.160 122.160 120.740 1.420 RESID 156 (N): HA 4.550 4.550 3.416 1.134 RESID 156 (N): CA 55.300 55.300 56.083 -0.783 RESID 156 (N): CB 36.920 36.920 38.490 -1.570 RESID 156 (N): H 8.480 8.480 8.375 0.105 RESID 157 (T): N 104.530 104.530 108.361 -3.831 RESID 157 (T): HA 4.190 4.190 4.181 0.010 RESID 157 (T): CA 62.070 62.070 64.365 -2.295 RESID 157 (T): CB 68.360 68.360 68.515 -0.155 RESID 157 (T): H 7.060 7.060 8.054 -0.994 RESID 158 (E): N 119.560 119.560 120.085 -0.525 RESID 158 (E): HA 4.320 4.320 4.718 -0.398 RESID 158 (E): CA 56.260 56.260 57.876 -1.616 RESID 158 (E): CB 29.100 29.100 31.099 -1.999 RESID 158 (E): H 7.990 7.990 7.879 0.111 RESID 159 (F): N 111.580 111.580 114.626 -3.046 RESID 159 (F): HA 5.660 5.660 5.082 0.578 RESID 159 (F): CA 56.060 56.060 55.523 0.537 RESID 159 (F): CB 42.290 42.290 42.008 0.283 RESID 159 (F): H 7.070 7.070 7.227 -0.157 RESID 160 (R): N 116.430 116.430 122.484 -6.054 RESID 160 (R): HA 4.740 4.740 4.706 0.034 RESID 160 (R): CA 53.860 53.860 54.145 -0.285 RESID 160 (R): CB 33.740 33.740 34.566 -0.827 RESID 160 (R): H 8.950 8.950 8.489 0.461 RESID 161 (K): N 123.140 123.140 123.817 -0.677 RESID 161 (K): HA 4.380 4.380 4.380 0.000 RESID 161 (K): CA 58.220 58.220 56.538 1.682 RESID 161 (K): CB 33.830 33.830 33.065 0.765 RESID 161 (K): H 8.990 8.990 8.539 0.451 N HA C CA CB H RESID 99 (M): ----- 0.264 ----- -1.347 0.191 ----- RESID 100 (G): 6.786 ----- ----- 0.046 ----- 0.665 RESID 101 (P): ----- -0.138 ----- 0.118 -0.263 ----- RESID 102 (K): 2.737 0.209 ----- -0.951 0.920 0.543 RESID 103 (D): 1.007 0.020 ----- -0.059 -0.069 0.610 RESID 104 (I): 0.522 0.248 ----- -1.806 0.628 -0.146 RESID 105 (V): 10.061 -0.221 ----- 0.938 -0.584 0.653 RESID 106 (D): 1.741 -0.193 ----- 0.407 -1.052 0.054 RESID 107 (P): ----- -0.191 ----- 0.704 2.175 ----- RESID 108 (A): -1.261 0.169 ----- -1.502 0.265 -0.002 RESID 109 (T): 0.917 -0.128 ----- -0.824 1.285 -0.303 RESID 110 (P): ----- 0.069 ----- -0.632 -0.667 ----- RESID 111 (Y): 0.450 0.209 ----- -0.367 0.981 0.539 RESID 112 (P): ----- -0.288 ----- 1.212 -0.204 ----- RESID 113 (G): 0.951 ----- ----- -0.142 ----- 0.714 RESID 114 (D): -0.319 -0.097 ----- 1.150 -0.310 1.021 RESID 115 (K): 0.367 0.305 ----- -0.404 0.257 -0.105 RESID 116 (V): -0.385 0.615 ----- -1.429 0.815 0.264 RESID 117 (I): -3.826 0.156 ----- -0.435 -0.426 0.812 RESID 118 (I): 1.149 0.084 ----- 2.028 0.592 0.220 RESID 119 (T): 2.221 0.049 ----- 0.292 -0.906 0.617 RESID 120 (E): -1.477 0.179 ----- -0.343 1.101 -0.077 RESID 121 (G): -0.706 ----- ----- 0.170 ----- 0.474 RESID 122 (A): 1.264 -0.263 ----- 0.950 -0.190 0.388 RESID 123 (F): -2.827 0.188 ----- -0.474 -0.342 1.420 RESID 124 (E): -0.962 -0.635 ----- 0.807 -0.791 -0.441 RESID 125 (G): -0.127 ----- ----- 0.094 ----- 0.257 RESID 126 (F): -0.368 -0.081 ----- 0.658 -1.552 0.629 RESID 127 (Q): -2.354 -0.015 ----- -0.361 0.140 -0.198 RESID 128 (A): -3.489 -0.481 ----- 1.178 2.122 -0.048 RESID 129 (I): 0.371 -0.055 ----- 1.392 0.320 0.485 RESID 130 (F): 1.910 -0.243 ----- -0.900 1.833 0.772 RESID 131 (T): 4.108 0.299 ----- -0.240 -0.401 -0.851 RESID 132 (E): -2.814 0.025 ----- -1.058 -2.127 -0.850 RESID 133 (P): ----- 0.089 ----- 0.508 0.298 ----- RESID 134 (D): 0.040 0.468 ----- -3.498 0.143 -0.015 RESID 135 (G): 3.023 ----- ----- -0.337 ----- 0.602 RESID 136 (E): -0.378 0.032 ----- -0.120 0.592 -0.146 RESID 137 (A): -2.946 0.428 ----- -1.855 1.918 0.722 RESID 138 (R): 0.731 0.536 ----- -0.513 2.027 -1.040 RESID 139 (S): 0.794 -0.081 ----- 1.435 0.475 0.690 RESID 140 (M): -1.032 0.386 ----- -1.882 -2.847 0.438 RESID 141 (L): 3.453 0.215 ----- -1.151 -0.556 0.910 RESID 142 (L): -0.751 0.296 ----- 0.268 0.126 1.276 RESID 143 (L): 1.745 0.030 ----- 1.688 2.803 1.010 RESID 144 (N): -1.877 0.245 ----- 0.346 -0.157 0.633 RESID 145 (L): 2.117 -0.274 ----- 0.062 -3.076 0.281 RESID 146 (I): -0.754 -0.125 ----- 1.034 -2.654 -0.059 RESID 147 (N): -2.505 -0.086 ----- -0.890 -0.347 0.047 RESID 148 (K): 1.355 -0.014 ----- 0.028 -0.444 -0.212 RESID 149 (E): 1.826 0.494 ----- -0.458 0.938 -0.099 RESID 150 (I): 0.686 -0.117 ----- -0.487 0.425 0.391 RESID 151 (K): 0.328 0.642 ----- -0.284 -0.392 -0.087 RESID 152 (H): 2.040 -0.004 ----- -0.210 1.971 0.964 RESID 153 (S): -0.671 0.499 ----- -0.838 -1.248 0.158 RESID 154 (V): 5.268 -0.010 ----- 0.963 -0.037 0.885 RESID 155 (K): -0.706 0.007 ----- 1.010 0.559 0.022 RESID 156 (N): 1.420 1.134 ----- -0.783 -1.570 0.105 RESID 157 (T): -3.831 0.010 ----- -2.295 -0.155 -0.994 RESID 158 (E): -0.525 -0.398 ----- -1.616 -1.999 0.111 RESID 159 (F): -3.046 0.578 ----- 0.537 0.283 -0.157 RESID 160 (R): -6.054 0.034 ----- -0.285 -0.827 0.461 RESID 161 (K): -0.677 0.000 ----- 1.682 0.765 0.451 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 57 Average Difference: -0.258 +/- 2.647 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 69 Average Difference: -0.101 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 64 Average Difference: 0.132 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 59 Average Difference: -0.010 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 57 Average Difference: -0.271 +/- 0.532 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.282 0.078 RESID 98 (A): CA 52.640 52.640 53.156 -0.516 RESID 98 (A): CB 19.420 19.420 19.294 0.126 RESID 99 (M): HA 4.560 4.560 4.592 -0.032 RESID 99 (M): CA 55.230 55.230 54.698 0.532 RESID 99 (M): CB 33.160 33.160 34.405 -1.245 RESID 100 (G): N 110.830 110.830 110.182 0.648 RESID 100 (G): CA 44.610 44.610 43.805 0.805 RESID 100 (G): H 8.390 8.390 8.370 0.020 RESID 101 (P): HA 4.410 4.410 4.537 -0.127 RESID 101 (P): CA 63.430 63.430 62.331 1.099 RESID 101 (P): CB 32.210 32.210 32.756 -0.546 RESID 102 (K): N 120.350 120.350 121.744 -1.394 RESID 102 (K): HA 4.320 4.320 4.092 0.228 RESID 102 (K): CA 56.260 56.260 57.668 -1.408 RESID 102 (K): CB 33.000 33.000 32.635 0.365 RESID 102 (K): H 8.420 8.420 8.427 -0.007 RESID 103 (D): N 120.730 120.730 119.531 1.199 RESID 103 (D): HA 4.590 4.590 4.575 0.015 RESID 103 (D): CA 54.550 54.550 54.333 0.217 RESID 103 (D): CB 41.310 41.310 41.071 0.239 RESID 103 (D): H 8.190 8.190 8.049 0.141 RESID 104 (I): N 120.470 120.470 121.185 -0.715 RESID 104 (I): HA 4.170 4.170 4.314 -0.144 RESID 104 (I): CA 60.950 60.950 60.678 0.272 RESID 104 (I): CB 38.840 38.840 39.511 -0.671 RESID 104 (I): H 7.970 7.970 8.221 -0.251 RESID 105 (V): N 124.660 124.660 126.211 -1.551 RESID 105 (V): HA 4.090 4.090 4.292 -0.202 RESID 105 (V): CA 61.970 61.970 61.923 0.047 RESID 105 (V): CB 32.920 32.920 33.070 -0.150 RESID 105 (V): H 8.170 8.170 8.421 -0.251 RESID 106 (D): N 126.470 126.470 129.010 -2.540 RESID 106 (D): HA 4.870 4.870 4.954 -0.084 RESID 106 (D): CA 52.030 52.030 51.999 0.031 RESID 106 (D): CB 41.590 41.590 41.352 0.238 RESID 106 (D): H 8.480 8.480 8.663 -0.183 RESID 107 (P): HA 4.410 4.410 4.619 -0.209 RESID 107 (P): CA 63.780 63.780 62.640 1.140 RESID 107 (P): CB 32.180 32.180 30.392 1.788 RESID 108 (A): N 122.170 122.170 122.800 -0.630 RESID 108 (A): HA 4.320 4.320 4.353 -0.033 RESID 108 (A): CA 52.370 52.370 52.957 -0.587 RESID 108 (A): CB 19.330 19.330 19.198 0.132 RESID 108 (A): H 8.410 8.410 7.744 0.666 RESID 109 (T): N 117.030 117.030 118.245 -1.215 RESID 109 (T): HA 4.270 4.270 4.264 0.006 RESID 109 (T): CA 60.620 60.620 61.747 -1.127 RESID 109 (T): CB 70.150 70.150 68.701 1.449 RESID 109 (T): H 7.750 7.750 8.024 -0.274 RESID 110 (P): HA 4.450 4.450 4.257 0.193 RESID 110 (P): CA 62.100 62.100 62.649 -0.549 RESID 110 (P): CB 31.430 31.430 31.475 -0.045 RESID 111 (Y): N 123.250 123.250 121.275 1.975 RESID 111 (Y): HA 4.770 4.770 4.668 0.102 RESID 111 (Y): CA 55.620 55.620 55.636 -0.016 RESID 111 (Y): CB 39.240 39.240 39.490 -0.250 RESID 111 (Y): H 9.110 9.110 8.209 0.901 RESID 112 (P): HA 4.130 4.130 4.582 -0.452 RESID 112 (P): CA 64.710 64.710 63.416 1.294 RESID 112 (P): CB 31.530 31.530 31.619 -0.088 RESID 113 (G): N 114.380 114.380 114.343 0.037 RESID 113 (G): CA 44.930 44.930 44.887 0.043 RESID 113 (G): H 9.260 9.260 8.649 0.611 RESID 114 (D): N 122.360 122.360 122.470 -0.110 RESID 114 (D): HA 4.710 4.710 4.898 -0.188 RESID 114 (D): CA 55.410 55.410 54.267 1.143 RESID 114 (D): CB 41.600 41.600 42.126 -0.526 RESID 114 (D): H 8.760 8.760 7.938 0.822 RESID 115 (K): N 120.640 120.640 119.222 1.418 RESID 115 (K): HA 4.990 4.990 4.905 0.085 RESID 115 (K): CA 56.370 56.370 56.085 0.285 RESID 115 (K): CB 33.540 33.540 34.055 -0.515 RESID 115 (K): H 8.490 8.490 8.614 -0.124 RESID 116 (V): N 116.490 116.490 116.919 -0.429 RESID 116 (V): HA 5.240 5.240 4.629 0.611 RESID 116 (V): CA 58.300 58.300 60.021 -1.721 RESID 116 (V): CB 36.040 36.040 35.242 0.798 RESID 116 (V): H 9.170 9.170 8.975 0.195 RESID 117 (I): N 118.710 118.710 122.774 -4.064 RESID 117 (I): HA 5.130 5.130 5.203 -0.073 RESID 117 (I): CA 57.800 57.800 58.111 -0.311 RESID 117 (I): CB 42.470 42.470 42.987 -0.517 RESID 117 (I): H 9.200 9.200 8.472 0.728 RESID 118 (I): N 128.230 128.230 125.961 2.269 RESID 118 (I): HA 4.620 4.620 4.504 0.116 RESID 118 (I): CA 62.150 62.150 60.040 2.110 RESID 118 (I): CB 37.210 37.210 37.074 0.136 RESID 118 (I): H 8.450 8.450 8.470 -0.020 RESID 119 (T): N 120.310 120.310 115.663 4.647 RESID 119 (T): HA 4.530 4.530 4.520 0.010 RESID 119 (T): CA 62.520 62.520 61.384 1.136 RESID 119 (T): CB 69.070 69.070 70.049 -0.979 RESID 119 (T): H 9.300 9.300 8.461 0.839 RESID 120 (E): N 119.290 119.290 120.091 -0.801 RESID 120 (E): HA 4.750 4.750 5.016 -0.266 RESID 120 (E): CA 55.440 55.440 55.383 0.057 RESID 120 (E): CB 34.540 34.540 33.691 0.849 RESID 120 (E): H 7.550 7.550 7.561 -0.011 RESID 121 (G): N 107.370 107.370 108.597 -1.227 RESID 121 (G): CA 44.720 44.720 44.721 -0.001 RESID 121 (G): H 8.720 8.720 8.338 0.382 RESID 122 (A): N 124.040 124.040 121.827 2.213 RESID 122 (A): HA 3.870 3.870 4.405 -0.535 RESID 122 (A): CA 54.750 54.750 52.982 1.768 RESID 122 (A): CB 18.390 18.390 18.856 -0.466 RESID 122 (A): H 8.710 8.710 8.412 0.298 RESID 123 (F): N 114.380 114.380 116.908 -2.528 RESID 123 (F): HA 4.470 4.470 4.639 -0.169 RESID 123 (F): CA 56.270 56.270 58.159 -1.889 RESID 123 (F): CB 37.990 37.990 38.748 -0.758 RESID 123 (F): H 9.010 9.010 8.025 0.985 RESID 124 (E): N 119.730 119.730 120.176 -0.446 RESID 124 (E): HA 3.440 3.440 3.922 -0.482 RESID 124 (E): CA 58.910 58.910 57.692 1.218 RESID 124 (E): CB 29.120 29.120 29.558 -0.438 RESID 124 (E): H 7.230 7.230 7.203 0.027 RESID 125 (G): N 114.210 114.210 112.149 2.061 RESID 125 (G): CA 45.120 45.120 45.060 0.060 RESID 125 (G): H 8.970 8.970 8.394 0.576 RESID 126 (F): N 120.870 120.870 121.200 -0.330 RESID 126 (F): HA 4.620 4.620 4.782 -0.162 RESID 126 (F): CA 58.620 58.620 56.066 2.554 RESID 126 (F): CB 38.960 38.960 39.784 -0.824 RESID 126 (F): H 8.520 8.520 7.442 1.078 RESID 127 (Q): N 119.760 119.760 119.326 0.434 RESID 127 (Q): HA 5.190 5.190 5.570 -0.380 RESID 127 (Q): CA 55.020 55.020 54.568 0.452 RESID 127 (Q): CB 30.390 30.390 32.459 -2.069 RESID 127 (Q): H 8.680 8.680 8.905 -0.225 RESID 128 (A): N 123.160 123.160 122.201 0.959 RESID 128 (A): HA 5.010 5.010 5.291 -0.281 RESID 128 (A): CA 50.570 50.570 50.133 0.437 RESID 128 (A): CB 25.070 25.070 22.837 2.233 RESID 128 (A): H 8.970 8.970 9.121 -0.151 RESID 129 (I): N 118.580 118.580 118.506 0.074 RESID 129 (I): HA 4.890 4.890 4.919 -0.029 RESID 129 (I): CA 58.850 58.850 57.364 1.486 RESID 129 (I): CB 40.780 40.780 40.218 0.562 RESID 129 (I): H 8.350 8.350 7.898 0.452 RESID 130 (F): N 127.460 127.460 125.317 2.143 RESID 130 (F): HA 4.310 4.310 4.808 -0.498 RESID 130 (F): CA 58.530 58.530 58.835 -0.305 RESID 130 (F): CB 39.280 39.280 37.537 1.743 RESID 130 (F): H 9.100 9.100 8.211 0.889 RESID 131 (T): N 120.740 120.740 116.400 4.340 RESID 131 (T): HA 4.510 4.510 4.210 0.300 RESID 131 (T): CA 63.180 63.180 63.561 -0.381 RESID 131 (T): CB 69.170 69.170 69.603 -0.433 RESID 131 (T): H 7.860 7.860 8.581 -0.721 RESID 132 (E): N 116.170 116.170 119.152 -2.982 RESID 132 (E): HA 4.570 4.570 4.524 0.046 RESID 132 (E): CA 54.720 54.720 55.415 -0.695 RESID 132 (E): CB 29.420 29.420 31.377 -1.957 RESID 132 (E): H 6.760 6.760 7.698 -0.938 RESID 133 (P): HA 4.780 4.780 4.672 0.108 RESID 133 (P): CA 63.560 63.560 62.686 0.874 RESID 133 (P): CB 32.690 32.690 32.700 -0.010 RESID 134 (D): N 123.840 123.840 122.531 1.309 RESID 134 (D): HA 4.900 4.900 4.491 0.409 RESID 134 (D): CA 52.270 52.270 55.563 -3.293 RESID 134 (D): CB 41.480 41.480 41.351 0.129 RESID 134 (D): H 8.650 8.650 8.627 0.023 RESID 135 (G): N 108.760 108.760 107.607 1.153 RESID 135 (G): CA 44.790 44.790 45.057 -0.267 RESID 135 (G): H 8.100 8.100 7.423 0.677 RESID 136 (E): N 117.700 117.700 120.098 -2.398 RESID 136 (E): HA 4.210 4.210 3.970 0.240 RESID 136 (E): CA 58.100 58.100 58.441 -0.341 RESID 136 (E): CB 30.390 30.390 29.541 0.849 RESID 136 (E): H 8.470 8.470 8.565 -0.095 RESID 137 (A): N 119.360 119.360 121.687 -2.327 RESID 137 (A): HA 4.680 4.680 4.191 0.489 RESID 137 (A): CA 52.070 52.070 54.022 -1.952 RESID 137 (A): CB 21.170 21.170 18.936 2.234 RESID 137 (A): H 8.730 8.730 8.009 0.721 RESID 138 (R): N 117.660 117.660 116.725 0.935 RESID 138 (R): HA 5.110 5.110 4.596 0.514 RESID 138 (R): CA 55.070 55.070 55.593 -0.523 RESID 138 (R): CB 34.990 34.990 33.296 1.694 RESID 138 (R): H 7.050 7.050 8.030 -0.980 RESID 139 (S): N 115.710 115.710 114.946 0.764 RESID 139 (S): HA 4.870 4.870 4.952 -0.082 RESID 139 (S): CA 59.150 59.150 57.642 1.508 RESID 139 (S): CB 67.990 67.990 67.066 0.924 RESID 139 (S): H 9.380 9.380 9.186 0.194 RESID 140 (M): N 120.590 120.590 122.220 -1.630 RESID 140 (M): HA 4.870 4.870 4.549 0.321 RESID 140 (M): CA 53.450 53.450 54.083 -0.633 RESID 140 (M): CB 30.700 30.700 32.075 -1.375 RESID 140 (M): H 9.140 9.140 8.893 0.247 RESID 141 (L): N 127.060 127.060 123.186 3.874 RESID 141 (L): HA 4.990 4.990 4.933 0.057 RESID 141 (L): CA 52.270 52.270 53.035 -0.765 RESID 141 (L): CB 44.210 44.210 45.229 -1.019 RESID 141 (L): H 8.930 8.930 8.109 0.821 RESID 142 (L): N 122.560 122.560 123.262 -0.702 RESID 142 (L): HA 4.900 4.900 4.645 0.255 RESID 142 (L): CA 53.650 53.650 53.838 -0.188 RESID 142 (L): CB 43.880 43.880 44.453 -0.573 RESID 142 (L): H 9.150 9.150 8.185 0.965 RESID 143 (L): N 129.210 129.210 126.385 2.825 RESID 143 (L): HA 4.550 4.550 4.605 -0.055 RESID 143 (L): CA 55.150 55.150 53.124 2.026 RESID 143 (L): CB 44.330 44.330 41.607 2.723 RESID 143 (L): H 9.250 9.250 8.228 1.022 RESID 144 (N): N 120.920 120.920 122.648 -1.728 RESID 144 (N): HA 4.990 4.990 4.656 0.334 RESID 144 (N): CA 52.910 52.910 52.755 0.155 RESID 144 (N): CB 39.020 39.020 38.890 0.130 RESID 144 (N): H 8.750 8.750 8.373 0.377 RESID 145 (L): N 125.560 125.560 122.978 2.582 RESID 145 (L): HA 4.660 4.660 4.577 0.083 RESID 145 (L): CA 53.700 53.700 53.419 0.281 RESID 145 (L): CB 42.100 42.100 44.775 -2.675 RESID 145 (L): H 8.360 8.360 8.109 0.251 RESID 146 (I): N 119.420 119.420 119.805 -0.385 RESID 146 (I): HA 3.630 3.630 3.700 -0.070 RESID 146 (I): CA 64.560 64.560 63.478 1.082 RESID 146 (I): CB 35.570 35.570 38.055 -2.485 RESID 146 (I): H 8.620 8.620 8.530 0.090 RESID 147 (N): N 116.700 116.700 119.055 -2.355 RESID 147 (N): HA 4.620 4.620 4.683 -0.063 RESID 147 (N): CA 53.700 53.700 54.453 -0.753 RESID 147 (N): CB 38.310 38.310 38.672 -0.362 RESID 147 (N): H 8.590 8.590 8.428 0.162 RESID 148 (K): N 117.610 117.610 116.332 1.278 RESID 148 (K): HA 4.510 4.510 4.493 0.017 RESID 148 (K): CA 55.480 55.480 55.414 0.066 RESID 148 (K): CB 34.730 34.730 35.171 -0.441 RESID 148 (K): H 7.490 7.490 7.630 -0.140 RESID 149 (E): N 121.920 121.920 120.234 1.686 RESID 149 (E): HA 5.070 5.070 4.486 0.584 RESID 149 (E): CA 55.350 55.350 55.897 -0.547 RESID 149 (E): CB 31.640 31.640 30.436 1.204 RESID 149 (E): H 8.370 8.370 8.465 -0.095 RESID 150 (I): N 121.390 121.390 120.927 0.463 RESID 150 (I): HA 4.510 4.510 4.663 -0.153 RESID 150 (I): CA 59.350 59.350 59.382 -0.032 RESID 150 (I): CB 41.700 41.700 41.112 0.588 RESID 150 (I): H 8.620 8.620 8.258 0.362 RESID 151 (K): N 125.050 125.050 122.491 2.559 RESID 151 (K): HA 5.160 5.160 4.636 0.524 RESID 151 (K): CA 55.180 55.180 55.386 -0.206 RESID 151 (K): CB 33.670 33.670 34.584 -0.914 RESID 151 (K): H 8.340 8.340 8.371 -0.031 RESID 152 (H): N 125.550 125.550 124.088 1.462 RESID 152 (H): HA 4.730 4.730 4.775 -0.045 RESID 152 (H): CA 55.490 55.490 55.282 0.208 RESID 152 (H): CB 35.670 35.670 33.580 2.091 RESID 152 (H): H 9.100 9.100 8.391 0.709 RESID 153 (S): N 119.920 119.920 119.941 -0.021 RESID 153 (S): HA 5.060 5.060 4.428 0.632 RESID 153 (S): CA 57.050 57.050 58.775 -1.725 RESID 153 (S): CB 62.510 62.510 63.693 -1.183 RESID 153 (S): H 8.100 8.100 7.884 0.216 RESID 154 (V): N 129.400 129.400 122.247 7.153 RESID 154 (V): HA 4.560 4.560 4.490 0.070 RESID 154 (V): CA 60.640 60.640 60.681 -0.041 RESID 154 (V): CB 35.610 35.610 36.309 -0.699 RESID 154 (V): H 9.290 9.290 9.021 0.269 RESID 155 (K): N 124.780 124.780 123.218 1.562 RESID 155 (K): HA 4.380 4.380 4.683 -0.303 RESID 155 (K): CA 58.280 58.280 56.054 2.226 RESID 155 (K): CB 33.620 33.620 33.468 0.152 RESID 155 (K): H 8.780 8.780 8.376 0.404 RESID 156 (N): N 122.160 122.160 123.521 -1.361 RESID 156 (N): HA 4.550 4.550 3.427 1.123 RESID 156 (N): CA 55.300 55.300 56.357 -1.057 RESID 156 (N): CB 36.920 36.920 38.206 -1.286 RESID 156 (N): H 8.480 8.480 8.685 -0.205 RESID 157 (T): N 104.530 104.530 108.126 -3.596 RESID 157 (T): HA 4.190 4.190 4.123 0.067 RESID 157 (T): CA 62.070 62.070 63.935 -1.865 RESID 157 (T): CB 68.360 68.360 68.468 -0.108 RESID 157 (T): H 7.060 7.060 8.167 -1.107 RESID 158 (E): N 119.560 119.560 120.154 -0.594 RESID 158 (E): HA 4.320 4.320 4.845 -0.525 RESID 158 (E): CA 56.260 56.260 58.171 -1.911 RESID 158 (E): CB 29.100 29.100 31.160 -2.060 RESID 158 (E): H 7.990 7.990 8.291 -0.301 RESID 159 (F): N 111.580 111.580 114.820 -3.240 RESID 159 (F): HA 5.660 5.660 5.060 0.600 RESID 159 (F): CA 56.060 56.060 55.780 0.280 RESID 159 (F): CB 42.290 42.290 41.627 0.663 RESID 159 (F): H 7.070 7.070 7.239 -0.169 RESID 160 (R): N 116.430 116.430 119.862 -3.432 RESID 160 (R): HA 4.740 4.740 4.628 0.112 RESID 160 (R): CA 53.860 53.860 54.596 -0.736 RESID 160 (R): CB 33.740 33.740 35.000 -1.260 RESID 160 (R): H 8.950 8.950 8.583 0.367 RESID 161 (K): N 123.140 123.140 124.288 -1.148 RESID 161 (K): HA 4.380 4.380 4.462 -0.082 RESID 161 (K): CA 58.220 58.220 56.567 1.653 RESID 161 (K): CB 33.830 33.830 33.221 0.609 RESID 161 (K): H 8.990 8.990 8.573 0.417 N HA C CA CB H RESID 99 (M): ----- -0.032 ----- 0.532 -1.245 ----- RESID 100 (G): 0.648 ----- ----- 0.805 ----- 0.020 RESID 101 (P): ----- -0.127 ----- 1.099 -0.546 ----- RESID 102 (K): -1.394 0.228 ----- -1.408 0.365 -0.007 RESID 103 (D): 1.199 0.015 ----- 0.217 0.239 0.141 RESID 104 (I): -0.715 -0.144 ----- 0.272 -0.671 -0.251 RESID 105 (V): -1.551 -0.202 ----- 0.047 -0.150 -0.251 RESID 106 (D): -2.540 -0.084 ----- 0.031 0.238 -0.183 RESID 107 (P): ----- -0.209 ----- 1.140 1.788 ----- RESID 108 (A): -0.630 -0.033 ----- -0.587 0.132 0.666 RESID 109 (T): -1.215 0.006 ----- -1.127 1.449 -0.274 RESID 110 (P): ----- 0.193 ----- -0.549 -0.045 ----- RESID 111 (Y): 1.975 0.102 ----- -0.016 -0.250 0.901 RESID 112 (P): ----- -0.452 ----- 1.294 -0.088 ----- RESID 113 (G): 0.037 ----- ----- 0.043 ----- 0.611 RESID 114 (D): -0.110 -0.188 ----- 1.143 -0.526 0.822 RESID 115 (K): 1.418 0.085 ----- 0.285 -0.515 -0.124 RESID 116 (V): -0.429 0.611 ----- -1.721 0.798 0.195 RESID 117 (I): -4.064 -0.073 ----- -0.311 -0.517 0.728 RESID 118 (I): 2.269 0.116 ----- 2.110 0.136 -0.020 RESID 119 (T): 4.647 0.010 ----- 1.136 -0.979 0.839 RESID 120 (E): -0.801 -0.266 ----- 0.057 0.849 -0.011 RESID 121 (G): -1.227 ----- ----- -0.001 ----- 0.382 RESID 122 (A): 2.213 -0.535 ----- 1.768 -0.466 0.298 RESID 123 (F): -2.528 -0.169 ----- -1.889 -0.758 0.985 RESID 124 (E): -0.446 -0.482 ----- 1.218 -0.438 0.027 RESID 125 (G): 2.061 ----- ----- 0.060 ----- 0.576 RESID 126 (F): -0.330 -0.162 ----- 2.554 -0.824 1.078 RESID 127 (Q): 0.434 -0.380 ----- 0.452 -2.069 -0.225 RESID 128 (A): 0.959 -0.281 ----- 0.437 2.233 -0.151 RESID 129 (I): 0.074 -0.029 ----- 1.486 0.562 0.452 RESID 130 (F): 2.143 -0.498 ----- -0.305 1.743 0.889 RESID 131 (T): 4.340 0.300 ----- -0.381 -0.433 -0.721 RESID 132 (E): -2.982 0.046 ----- -0.695 -1.957 -0.938 RESID 133 (P): ----- 0.108 ----- 0.874 -0.010 ----- RESID 134 (D): 1.309 0.409 ----- -3.293 0.129 0.023 RESID 135 (G): 1.153 ----- ----- -0.267 ----- 0.677 RESID 136 (E): -2.398 0.240 ----- -0.341 0.849 -0.095 RESID 137 (A): -2.327 0.489 ----- -1.952 2.234 0.721 RESID 138 (R): 0.935 0.514 ----- -0.523 1.694 -0.980 RESID 139 (S): 0.764 -0.082 ----- 1.508 0.924 0.194 RESID 140 (M): -1.630 0.321 ----- -0.633 -1.375 0.247 RESID 141 (L): 3.874 0.057 ----- -0.765 -1.019 0.821 RESID 142 (L): -0.702 0.255 ----- -0.188 -0.573 0.965 RESID 143 (L): 2.825 -0.055 ----- 2.026 2.723 1.022 RESID 144 (N): -1.728 0.334 ----- 0.155 0.130 0.377 RESID 145 (L): 2.582 0.083 ----- 0.281 -2.675 0.251 RESID 146 (I): -0.385 -0.070 ----- 1.082 -2.485 0.090 RESID 147 (N): -2.355 -0.063 ----- -0.753 -0.362 0.162 RESID 148 (K): 1.278 0.017 ----- 0.066 -0.441 -0.140 RESID 149 (E): 1.686 0.584 ----- -0.547 1.204 -0.095 RESID 150 (I): 0.463 -0.153 ----- -0.032 0.588 0.362 RESID 151 (K): 2.559 0.524 ----- -0.206 -0.914 -0.031 RESID 152 (H): 1.462 -0.045 ----- 0.208 2.091 0.709 RESID 153 (S): -0.021 0.632 ----- -1.725 -1.183 0.216 RESID 154 (V): 7.153 0.070 ----- -0.041 -0.699 0.269 RESID 155 (K): 1.562 -0.303 ----- 2.226 0.152 0.404 RESID 156 (N): -1.361 1.123 ----- -1.057 -1.286 -0.205 RESID 157 (T): -3.596 0.067 ----- -1.865 -0.108 -1.107 RESID 158 (E): -0.594 -0.525 ----- -1.911 -2.060 -0.301 RESID 159 (F): -3.240 0.600 ----- 0.280 0.663 -0.169 RESID 160 (R): -3.432 0.112 ----- -0.736 -1.260 0.367 RESID 161 (K): -1.148 -0.082 ----- 1.653 0.609 0.417 DATA CS_STAT_INFO N RMS: 2.211 ppm Count: 57 Average Difference: -0.143 +/- 2.226 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 69 Average Difference: -0.075 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 64 Average Difference: -0.034 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 59 Average Difference: 0.073 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 57 Average Difference: -0.204 +/- 0.504 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.430 -0.070 RESID 98 (A): CA 52.640 52.640 52.411 0.229 RESID 98 (A): CB 19.420 19.420 19.622 -0.202 RESID 99 (M): HA 4.560 4.560 4.637 -0.077 RESID 99 (M): CA 55.230 55.230 55.089 0.141 RESID 99 (M): CB 33.160 33.160 34.735 -1.575 RESID 100 (G): N 110.830 110.830 110.205 0.625 RESID 100 (G): CA 44.610 44.610 43.549 1.061 RESID 100 (G): H 8.390 8.390 8.457 -0.067 RESID 101 (P): HA 4.410 4.410 4.352 0.058 RESID 101 (P): CA 63.430 63.430 64.108 -0.678 RESID 101 (P): CB 32.210 32.210 32.093 0.117 RESID 102 (K): N 120.350 120.350 118.675 1.675 RESID 102 (K): HA 4.320 4.320 4.057 0.263 RESID 102 (K): CA 56.260 56.260 59.334 -3.074 RESID 102 (K): CB 33.000 33.000 31.738 1.262 RESID 102 (K): H 8.420 8.420 8.358 0.062 RESID 103 (D): N 120.730 120.730 118.525 2.205 RESID 103 (D): HA 4.590 4.590 4.418 0.172 RESID 103 (D): CA 54.550 54.550 56.526 -1.976 RESID 103 (D): CB 41.310 41.310 40.788 0.522 RESID 103 (D): H 8.190 8.190 7.675 0.515 RESID 104 (I): N 120.470 120.470 118.348 2.122 RESID 104 (I): HA 4.170 4.170 3.790 0.380 RESID 104 (I): CA 60.950 60.950 63.678 -2.728 RESID 104 (I): CB 38.840 38.840 38.459 0.381 RESID 104 (I): H 7.970 7.970 7.464 0.506 RESID 105 (V): N 124.660 124.660 118.156 6.504 RESID 105 (V): HA 4.090 4.090 4.137 -0.047 RESID 105 (V): CA 61.970 61.970 60.876 1.094 RESID 105 (V): CB 32.920 32.920 34.899 -1.979 RESID 105 (V): H 8.170 8.170 7.426 0.744 RESID 106 (D): N 126.470 126.470 123.967 2.503 RESID 106 (D): HA 4.870 4.870 4.904 -0.034 RESID 106 (D): CA 52.030 52.030 51.782 0.248 RESID 106 (D): CB 41.590 41.590 41.354 0.236 RESID 106 (D): H 8.480 8.480 8.401 0.079 RESID 107 (P): HA 4.410 4.410 4.625 -0.215 RESID 107 (P): CA 63.780 63.780 62.669 1.111 RESID 107 (P): CB 32.180 32.180 30.761 1.419 RESID 108 (A): N 122.170 122.170 122.363 -0.193 RESID 108 (A): HA 4.320 4.320 4.389 -0.069 RESID 108 (A): CA 52.370 52.370 52.826 -0.456 RESID 108 (A): CB 19.330 19.330 19.370 -0.040 RESID 108 (A): H 8.410 8.410 7.793 0.617 RESID 109 (T): N 117.030 117.030 117.887 -0.857 RESID 109 (T): HA 4.270 4.270 4.235 0.035 RESID 109 (T): CA 60.620 60.620 61.355 -0.736 RESID 109 (T): CB 70.150 70.150 68.809 1.341 RESID 109 (T): H 7.750 7.750 8.021 -0.271 RESID 110 (P): HA 4.450 4.450 4.268 0.182 RESID 110 (P): CA 62.100 62.100 62.739 -0.639 RESID 110 (P): CB 31.430 31.430 32.009 -0.579 RESID 111 (Y): N 123.250 123.250 120.374 2.876 RESID 111 (Y): HA 4.770 4.770 4.639 0.131 RESID 111 (Y): CA 55.620 55.620 55.283 0.337 RESID 111 (Y): CB 39.240 39.240 40.124 -0.884 RESID 111 (Y): H 9.110 9.110 8.303 0.807 RESID 112 (P): HA 4.130 4.130 4.482 -0.352 RESID 112 (P): CA 64.710 64.710 63.652 1.058 RESID 112 (P): CB 31.530 31.530 31.442 0.088 RESID 113 (G): N 114.380 114.380 114.401 -0.021 RESID 113 (G): CA 44.930 44.930 45.039 -0.109 RESID 113 (G): H 9.260 9.260 8.471 0.789 RESID 114 (D): N 122.360 122.360 121.761 0.599 RESID 114 (D): HA 4.710 4.710 4.909 -0.199 RESID 114 (D): CA 55.410 55.410 53.730 1.681 RESID 114 (D): CB 41.600 41.600 42.343 -0.743 RESID 114 (D): H 8.760 8.760 7.905 0.855 RESID 115 (K): N 120.640 120.640 119.330 1.310 RESID 115 (K): HA 4.990 4.990 4.975 0.015 RESID 115 (K): CA 56.370 56.370 56.330 0.040 RESID 115 (K): CB 33.540 33.540 33.880 -0.340 RESID 115 (K): H 8.490 8.490 8.590 -0.100 RESID 116 (V): N 116.490 116.490 117.948 -1.458 RESID 116 (V): HA 5.240 5.240 4.597 0.643 RESID 116 (V): CA 58.300 58.300 59.867 -1.567 RESID 116 (V): CB 36.040 36.040 35.449 0.591 RESID 116 (V): H 9.170 9.170 9.019 0.151 RESID 117 (I): N 118.710 118.710 122.646 -3.936 RESID 117 (I): HA 5.130 5.130 5.132 -0.002 RESID 117 (I): CA 57.800 57.800 58.071 -0.271 RESID 117 (I): CB 42.470 42.470 42.826 -0.356 RESID 117 (I): H 9.200 9.200 8.992 0.208 RESID 118 (I): N 128.230 128.230 126.821 1.409 RESID 118 (I): HA 4.620 4.620 4.451 0.169 RESID 118 (I): CA 62.150 62.150 60.043 2.107 RESID 118 (I): CB 37.210 37.210 37.282 -0.072 RESID 118 (I): H 8.450 8.450 8.372 0.078 RESID 119 (T): N 120.310 120.310 116.565 3.745 RESID 119 (T): HA 4.530 4.530 4.522 0.008 RESID 119 (T): CA 62.520 62.520 61.299 1.221 RESID 119 (T): CB 69.070 69.070 70.219 -1.149 RESID 119 (T): H 9.300 9.300 8.490 0.810 RESID 120 (E): N 119.290 119.290 120.027 -0.737 RESID 120 (E): HA 4.750 4.750 5.045 -0.295 RESID 120 (E): CA 55.440 55.440 55.275 0.165 RESID 120 (E): CB 34.540 34.540 33.616 0.924 RESID 120 (E): H 7.550 7.550 7.604 -0.054 RESID 121 (G): N 107.370 107.370 108.473 -1.103 RESID 121 (G): CA 44.720 44.720 44.690 0.031 RESID 121 (G): H 8.720 8.720 8.247 0.473 RESID 122 (A): N 124.040 124.040 122.187 1.853 RESID 122 (A): HA 3.870 3.870 4.457 -0.587 RESID 122 (A): CA 54.750 54.750 53.531 1.219 RESID 122 (A): CB 18.390 18.390 18.791 -0.401 RESID 122 (A): H 8.710 8.710 8.480 0.230 RESID 123 (F): N 114.380 114.380 117.227 -2.847 RESID 123 (F): HA 4.470 4.470 4.613 -0.143 RESID 123 (F): CA 56.270 56.270 57.250 -0.980 RESID 123 (F): CB 37.990 37.990 38.779 -0.789 RESID 123 (F): H 9.010 9.010 8.121 0.889 RESID 124 (E): N 119.730 119.730 120.216 -0.486 RESID 124 (E): HA 3.440 3.440 3.891 -0.451 RESID 124 (E): CA 58.910 58.910 57.621 1.289 RESID 124 (E): CB 29.120 29.120 29.537 -0.417 RESID 124 (E): H 7.230 7.230 7.191 0.039 RESID 125 (G): N 114.210 114.210 111.876 2.334 RESID 125 (G): CA 45.120 45.120 45.166 -0.046 RESID 125 (G): H 8.970 8.970 8.414 0.556 RESID 126 (F): N 120.870 120.870 120.554 0.316 RESID 126 (F): HA 4.620 4.620 4.786 -0.166 RESID 126 (F): CA 58.620 58.620 55.010 3.610 RESID 126 (F): CB 38.960 38.960 40.014 -1.054 RESID 126 (F): H 8.520 8.520 7.449 1.071 RESID 127 (Q): N 119.760 119.760 119.974 -0.214 RESID 127 (Q): HA 5.190 5.190 5.492 -0.302 RESID 127 (Q): CA 55.020 55.020 55.008 0.012 RESID 127 (Q): CB 30.390 30.390 31.385 -0.995 RESID 127 (Q): H 8.680 8.680 8.810 -0.130 RESID 128 (A): N 123.160 123.160 123.077 0.083 RESID 128 (A): HA 5.010 5.010 5.192 -0.182 RESID 128 (A): CA 50.570 50.570 49.983 0.588 RESID 128 (A): CB 25.070 25.070 22.875 2.195 RESID 128 (A): H 8.970 8.970 9.148 -0.177 RESID 129 (I): N 118.580 118.580 118.893 -0.313 RESID 129 (I): HA 4.890 4.890 5.162 -0.272 RESID 129 (I): CA 58.850 58.850 57.316 1.534 RESID 129 (I): CB 40.780 40.780 39.989 0.791 RESID 129 (I): H 8.350 8.350 7.843 0.507 RESID 130 (F): N 127.460 127.460 127.507 -0.047 RESID 130 (F): HA 4.310 4.310 4.529 -0.219 RESID 130 (F): CA 58.530 58.530 59.499 -0.969 RESID 130 (F): CB 39.280 39.280 38.202 1.078 RESID 130 (F): H 9.100 9.100 8.380 0.720 RESID 131 (T): N 120.740 120.740 117.612 3.128 RESID 131 (T): HA 4.510 4.510 4.236 0.274 RESID 131 (T): CA 63.180 63.180 63.762 -0.582 RESID 131 (T): CB 69.170 69.170 69.791 -0.621 RESID 131 (T): H 7.860 7.860 8.874 -1.014 RESID 132 (E): N 116.170 116.170 119.992 -3.822 RESID 132 (E): HA 4.570 4.570 4.572 -0.002 RESID 132 (E): CA 54.720 54.720 55.988 -1.268 RESID 132 (E): CB 29.420 29.420 31.957 -2.537 RESID 132 (E): H 6.760 6.760 7.772 -1.012 RESID 133 (P): HA 4.780 4.780 4.680 0.100 RESID 133 (P): CA 63.560 63.560 62.980 0.580 RESID 133 (P): CB 32.690 32.690 32.002 0.688 RESID 134 (D): N 123.840 123.840 123.062 0.778 RESID 134 (D): HA 4.900 4.900 4.510 0.390 RESID 134 (D): CA 52.270 52.270 53.941 -1.671 RESID 134 (D): CB 41.480 41.480 41.127 0.353 RESID 134 (D): H 8.650 8.650 8.608 0.042 RESID 135 (G): N 108.760 108.760 107.515 1.245 RESID 135 (G): CA 44.790 44.790 45.135 -0.345 RESID 135 (G): H 8.100 8.100 7.244 0.856 RESID 136 (E): N 117.700 117.700 119.645 -1.945 RESID 136 (E): HA 4.210 4.210 4.047 0.163 RESID 136 (E): CA 58.100 58.100 58.492 -0.392 RESID 136 (E): CB 30.390 30.390 29.862 0.528 RESID 136 (E): H 8.470 8.470 8.713 -0.243 RESID 137 (A): N 119.360 119.360 121.752 -2.392 RESID 137 (A): HA 4.680 4.680 4.188 0.492 RESID 137 (A): CA 52.070 52.070 53.556 -1.486 RESID 137 (A): CB 21.170 21.170 18.606 2.564 RESID 137 (A): H 8.730 8.730 7.982 0.748 RESID 138 (R): N 117.660 117.660 117.963 -0.303 RESID 138 (R): HA 5.110 5.110 4.343 0.767 RESID 138 (R): CA 55.070 55.070 56.126 -1.056 RESID 138 (R): CB 34.990 34.990 31.187 3.803 RESID 138 (R): H 7.050 7.050 8.154 -1.104 RESID 139 (S): N 115.710 115.710 115.799 -0.089 RESID 139 (S): HA 4.870 4.870 4.875 -0.005 RESID 139 (S): CA 59.150 59.150 57.086 2.064 RESID 139 (S): CB 67.990 67.990 66.440 1.550 RESID 139 (S): H 9.380 9.380 8.848 0.532 RESID 140 (M): N 120.590 120.590 120.790 -0.200 RESID 140 (M): HA 4.870 4.870 4.457 0.413 RESID 140 (M): CA 53.450 53.450 55.121 -1.671 RESID 140 (M): CB 30.700 30.700 33.154 -2.454 RESID 140 (M): H 9.140 9.140 8.753 0.387 RESID 141 (L): N 127.060 127.060 123.489 3.571 RESID 141 (L): HA 4.990 4.990 4.909 0.081 RESID 141 (L): CA 52.270 52.270 53.480 -1.210 RESID 141 (L): CB 44.210 44.210 45.213 -1.003 RESID 141 (L): H 8.930 8.930 8.398 0.532 RESID 142 (L): N 122.560 122.560 122.776 -0.216 RESID 142 (L): HA 4.900 4.900 4.682 0.218 RESID 142 (L): CA 53.650 53.650 53.988 -0.338 RESID 142 (L): CB 43.880 43.880 44.080 -0.200 RESID 142 (L): H 9.150 9.150 8.151 0.999 RESID 143 (L): N 129.210 129.210 126.038 3.172 RESID 143 (L): HA 4.550 4.550 4.477 0.073 RESID 143 (L): CA 55.150 55.150 53.489 1.661 RESID 143 (L): CB 44.330 44.330 41.549 2.781 RESID 143 (L): H 9.250 9.250 8.834 0.416 RESID 144 (N): N 120.920 120.920 123.147 -2.227 RESID 144 (N): HA 4.990 4.990 4.714 0.276 RESID 144 (N): CA 52.910 52.910 52.603 0.307 RESID 144 (N): CB 39.020 39.020 38.847 0.173 RESID 144 (N): H 8.750 8.750 8.205 0.545 RESID 145 (L): N 125.560 125.560 123.201 2.359 RESID 145 (L): HA 4.660 4.660 4.525 0.135 RESID 145 (L): CA 53.700 53.700 52.763 0.937 RESID 145 (L): CB 42.100 42.100 44.048 -1.948 RESID 145 (L): H 8.360 8.360 8.238 0.122 RESID 146 (I): N 119.420 119.420 120.117 -0.697 RESID 146 (I): HA 3.630 3.630 3.634 -0.004 RESID 146 (I): CA 64.560 64.560 63.559 1.000 RESID 146 (I): CB 35.570 35.570 38.073 -2.503 RESID 146 (I): H 8.620 8.620 8.395 0.225 RESID 147 (N): N 116.700 116.700 119.149 -2.449 RESID 147 (N): HA 4.620 4.620 4.640 -0.020 RESID 147 (N): CA 53.700 53.700 54.611 -0.910 RESID 147 (N): CB 38.310 38.310 38.548 -0.238 RESID 147 (N): H 8.590 8.590 8.458 0.132 RESID 148 (K): N 117.610 117.610 116.154 1.456 RESID 148 (K): HA 4.510 4.510 4.491 0.019 RESID 148 (K): CA 55.480 55.480 55.378 0.102 RESID 148 (K): CB 34.730 34.730 35.220 -0.490 RESID 148 (K): H 7.490 7.490 7.644 -0.154 RESID 149 (E): N 121.920 121.920 120.140 1.780 RESID 149 (E): HA 5.070 5.070 4.508 0.562 RESID 149 (E): CA 55.350 55.350 55.936 -0.586 RESID 149 (E): CB 31.640 31.640 30.573 1.067 RESID 149 (E): H 8.370 8.370 8.464 -0.094 RESID 150 (I): N 121.390 121.390 120.437 0.953 RESID 150 (I): HA 4.510 4.510 4.665 -0.155 RESID 150 (I): CA 59.350 59.350 59.201 0.149 RESID 150 (I): CB 41.700 41.700 41.587 0.113 RESID 150 (I): H 8.620 8.620 8.863 -0.243 RESID 151 (K): N 125.050 125.050 122.368 2.682 RESID 151 (K): HA 5.160 5.160 4.596 0.564 RESID 151 (K): CA 55.180 55.180 55.282 -0.102 RESID 151 (K): CB 33.670 33.670 34.618 -0.948 RESID 151 (K): H 8.340 8.340 8.368 -0.028 RESID 152 (H): N 125.550 125.550 123.413 2.137 RESID 152 (H): HA 4.730 4.730 4.783 -0.053 RESID 152 (H): CA 55.490 55.490 55.362 0.128 RESID 152 (H): CB 35.670 35.670 33.959 1.712 RESID 152 (H): H 9.100 9.100 8.786 0.314 RESID 153 (S): N 119.920 119.920 119.918 0.002 RESID 153 (S): HA 5.060 5.060 4.649 0.411 RESID 153 (S): CA 57.050 57.050 57.862 -0.812 RESID 153 (S): CB 62.510 62.510 63.808 -1.298 RESID 153 (S): H 8.100 8.100 7.885 0.215 RESID 154 (V): N 129.400 129.400 124.674 4.726 RESID 154 (V): HA 4.560 4.560 4.523 0.037 RESID 154 (V): CA 60.640 60.640 59.479 1.161 RESID 154 (V): CB 35.610 35.610 35.739 -0.129 RESID 154 (V): H 9.290 9.290 8.627 0.663 RESID 155 (K): N 124.780 124.780 126.509 -1.729 RESID 155 (K): HA 4.380 4.380 4.408 -0.028 RESID 155 (K): CA 58.280 58.280 57.085 1.195 RESID 155 (K): CB 33.620 33.620 33.140 0.480 RESID 155 (K): H 8.780 8.780 8.306 0.474 RESID 156 (N): N 122.160 122.160 119.820 2.340 RESID 156 (N): HA 4.550 4.550 3.384 1.166 RESID 156 (N): CA 55.300 55.300 55.902 -0.602 RESID 156 (N): CB 36.920 36.920 38.627 -1.707 RESID 156 (N): H 8.480 8.480 8.725 -0.245 RESID 157 (T): N 104.530 104.530 108.463 -3.933 RESID 157 (T): HA 4.190 4.190 4.069 0.121 RESID 157 (T): CA 62.070 62.070 64.024 -1.954 RESID 157 (T): CB 68.360 68.360 68.346 0.014 RESID 157 (T): H 7.060 7.060 8.118 -1.058 RESID 158 (E): N 119.560 119.560 120.071 -0.511 RESID 158 (E): HA 4.320 4.320 4.745 -0.425 RESID 158 (E): CA 56.260 56.260 58.145 -1.885 RESID 158 (E): CB 29.100 29.100 30.831 -1.731 RESID 158 (E): H 7.990 7.990 7.802 0.188 RESID 159 (F): N 111.580 111.580 114.017 -2.437 RESID 159 (F): HA 5.660 5.660 5.213 0.447 RESID 159 (F): CA 56.060 56.060 55.474 0.586 RESID 159 (F): CB 42.290 42.290 42.117 0.173 RESID 159 (F): H 7.070 7.070 7.172 -0.102 RESID 160 (R): N 116.430 116.430 116.765 -0.335 RESID 160 (R): HA 4.740 4.740 4.690 0.050 RESID 160 (R): CA 53.860 53.860 54.273 -0.413 RESID 160 (R): CB 33.740 33.740 33.614 0.126 RESID 160 (R): H 8.950 8.950 8.812 0.138 RESID 161 (K): N 123.140 123.140 123.172 -0.032 RESID 161 (K): HA 4.380 4.380 4.519 -0.139 RESID 161 (K): CA 58.220 58.220 55.765 2.455 RESID 161 (K): CB 33.830 33.830 33.585 0.245 RESID 161 (K): H 8.990 8.990 8.471 0.519 N HA C CA CB H RESID 99 (M): ----- -0.077 ----- 0.141 -1.575 ----- RESID 100 (G): 0.625 ----- ----- 1.061 ----- -0.067 RESID 101 (P): ----- 0.058 ----- -0.678 0.117 ----- RESID 102 (K): 1.675 0.263 ----- -3.074 1.262 0.062 RESID 103 (D): 2.205 0.172 ----- -1.976 0.522 0.515 RESID 104 (I): 2.122 0.380 ----- -2.728 0.381 0.506 RESID 105 (V): 6.504 -0.047 ----- 1.094 -1.979 0.744 RESID 106 (D): 2.503 -0.034 ----- 0.248 0.236 0.079 RESID 107 (P): ----- -0.215 ----- 1.111 1.419 ----- RESID 108 (A): -0.193 -0.069 ----- -0.456 -0.040 0.617 RESID 109 (T): -0.857 0.035 ----- -0.736 1.341 -0.271 RESID 110 (P): ----- 0.182 ----- -0.639 -0.579 ----- RESID 111 (Y): 2.876 0.131 ----- 0.337 -0.884 0.807 RESID 112 (P): ----- -0.352 ----- 1.058 0.088 ----- RESID 113 (G): -0.021 ----- ----- -0.109 ----- 0.789 RESID 114 (D): 0.599 -0.199 ----- 1.681 -0.743 0.855 RESID 115 (K): 1.310 0.015 ----- 0.040 -0.340 -0.100 RESID 116 (V): -1.458 0.643 ----- -1.567 0.591 0.151 RESID 117 (I): -3.936 -0.002 ----- -0.271 -0.356 0.208 RESID 118 (I): 1.409 0.169 ----- 2.107 -0.072 0.078 RESID 119 (T): 3.745 0.008 ----- 1.221 -1.149 0.810 RESID 120 (E): -0.737 -0.295 ----- 0.165 0.924 -0.054 RESID 121 (G): -1.103 ----- ----- 0.031 ----- 0.473 RESID 122 (A): 1.853 -0.587 ----- 1.219 -0.401 0.230 RESID 123 (F): -2.847 -0.143 ----- -0.980 -0.789 0.889 RESID 124 (E): -0.486 -0.451 ----- 1.289 -0.417 0.039 RESID 125 (G): 2.334 ----- ----- -0.046 ----- 0.556 RESID 126 (F): 0.316 -0.166 ----- 3.610 -1.054 1.071 RESID 127 (Q): -0.214 -0.302 ----- 0.012 -0.995 -0.130 RESID 128 (A): 0.083 -0.182 ----- 0.588 2.195 -0.177 RESID 129 (I): -0.313 -0.272 ----- 1.534 0.791 0.507 RESID 130 (F): -0.047 -0.219 ----- -0.969 1.078 0.720 RESID 131 (T): 3.128 0.274 ----- -0.582 -0.621 -1.014 RESID 132 (E): -3.822 -0.002 ----- -1.268 -2.537 -1.012 RESID 133 (P): ----- 0.100 ----- 0.580 0.688 ----- RESID 134 (D): 0.778 0.390 ----- -1.671 0.353 0.042 RESID 135 (G): 1.245 ----- ----- -0.345 ----- 0.856 RESID 136 (E): -1.945 0.163 ----- -0.392 0.528 -0.243 RESID 137 (A): -2.392 0.492 ----- -1.486 2.564 0.748 RESID 138 (R): -0.303 0.767 ----- -1.056 3.803 -1.104 RESID 139 (S): -0.089 -0.005 ----- 2.064 1.550 0.532 RESID 140 (M): -0.200 0.413 ----- -1.671 -2.454 0.387 RESID 141 (L): 3.571 0.081 ----- -1.210 -1.003 0.532 RESID 142 (L): -0.216 0.218 ----- -0.338 -0.200 0.999 RESID 143 (L): 3.172 0.073 ----- 1.661 2.781 0.416 RESID 144 (N): -2.227 0.276 ----- 0.307 0.173 0.545 RESID 145 (L): 2.359 0.135 ----- 0.937 -1.948 0.122 RESID 146 (I): -0.697 -0.004 ----- 1.000 -2.503 0.225 RESID 147 (N): -2.449 -0.020 ----- -0.910 -0.238 0.132 RESID 148 (K): 1.456 0.019 ----- 0.102 -0.490 -0.154 RESID 149 (E): 1.780 0.562 ----- -0.586 1.067 -0.094 RESID 150 (I): 0.953 -0.155 ----- 0.149 0.113 -0.243 RESID 151 (K): 2.682 0.564 ----- -0.102 -0.948 -0.028 RESID 152 (H): 2.137 -0.053 ----- 0.128 1.712 0.314 RESID 153 (S): 0.002 0.411 ----- -0.812 -1.298 0.215 RESID 154 (V): 4.726 0.037 ----- 1.161 -0.129 0.663 RESID 155 (K): -1.729 -0.028 ----- 1.195 0.480 0.474 RESID 156 (N): 2.340 1.166 ----- -0.602 -1.707 -0.245 RESID 157 (T): -3.933 0.121 ----- -1.954 0.014 -1.058 RESID 158 (E): -0.511 -0.425 ----- -1.885 -1.731 0.188 RESID 159 (F): -2.437 0.447 ----- 0.586 0.173 -0.102 RESID 160 (R): -0.335 0.050 ----- -0.413 0.126 0.138 RESID 161 (K): -0.032 -0.139 ----- 2.455 0.245 0.519 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 57 Average Difference: -0.438 +/- 2.158 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 69 Average Difference: -0.098 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 64 Average Difference: 0.006 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 59 Average Difference: 0.035 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 57 Average Difference: -0.222 +/- 0.502 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 3.936 0.424 RESID 98 (A): CA 52.640 52.640 53.630 -0.990 RESID 98 (A): CB 19.420 19.420 17.866 1.554 RESID 99 (M): HA 4.560 4.560 4.269 0.291 RESID 99 (M): CA 55.230 55.230 56.336 -1.105 RESID 99 (M): CB 33.160 33.160 33.088 0.072 RESID 100 (G): N 110.830 110.830 107.735 3.095 RESID 100 (G): CA 44.610 44.610 43.415 1.195 RESID 100 (G): H 8.390 8.390 7.442 0.948 RESID 101 (P): HA 4.410 4.410 4.513 -0.103 RESID 101 (P): CA 63.430 63.430 62.532 0.898 RESID 101 (P): CB 32.210 32.210 32.695 -0.485 RESID 102 (K): N 120.350 120.350 120.677 -0.327 RESID 102 (K): HA 4.320 4.320 4.123 0.197 RESID 102 (K): CA 56.260 56.260 58.081 -1.821 RESID 102 (K): CB 33.000 33.000 32.689 0.311 RESID 102 (K): H 8.420 8.420 8.451 -0.031 RESID 103 (D): N 120.730 120.730 116.838 3.892 RESID 103 (D): HA 4.590 4.590 4.642 -0.052 RESID 103 (D): CA 54.550 54.550 53.372 1.178 RESID 103 (D): CB 41.310 41.310 42.227 -0.917 RESID 103 (D): H 8.190 8.190 7.748 0.442 RESID 104 (I): N 120.470 120.470 121.790 -1.320 RESID 104 (I): HA 4.170 4.170 4.355 -0.185 RESID 104 (I): CA 60.950 60.950 60.584 0.366 RESID 104 (I): CB 38.840 38.840 39.907 -1.067 RESID 104 (I): H 7.970 7.970 8.294 -0.324 RESID 105 (V): N 124.660 124.660 124.489 0.171 RESID 105 (V): HA 4.090 4.090 3.905 0.185 RESID 105 (V): CA 61.970 61.970 63.845 -1.875 RESID 105 (V): CB 32.920 32.920 31.929 0.991 RESID 105 (V): H 8.170 8.170 8.391 -0.221 RESID 106 (D): N 126.470 126.470 120.439 6.031 RESID 106 (D): HA 4.870 4.870 4.841 0.029 RESID 106 (D): CA 52.030 52.030 52.691 -0.661 RESID 106 (D): CB 41.590 41.590 40.864 0.727 RESID 106 (D): H 8.480 8.480 8.072 0.408 RESID 107 (P): HA 4.410 4.410 4.405 0.005 RESID 107 (P): CA 63.780 63.780 62.731 1.049 RESID 107 (P): CB 32.180 32.180 30.378 1.802 RESID 108 (A): N 122.170 122.170 122.239 -0.069 RESID 108 (A): HA 4.320 4.320 4.223 0.097 RESID 108 (A): CA 52.370 52.370 53.399 -1.029 RESID 108 (A): CB 19.330 19.330 19.318 0.012 RESID 108 (A): H 8.410 8.410 8.286 0.124 RESID 109 (T): N 117.030 117.030 116.293 0.737 RESID 109 (T): HA 4.270 4.270 4.589 -0.319 RESID 109 (T): CA 60.620 60.620 60.243 0.377 RESID 109 (T): CB 70.150 70.150 68.764 1.386 RESID 109 (T): H 7.750 7.750 8.025 -0.275 RESID 110 (P): HA 4.450 4.450 4.454 -0.004 RESID 110 (P): CA 62.100 62.100 62.891 -0.791 RESID 110 (P): CB 31.430 31.430 32.356 -0.926 RESID 111 (Y): N 123.250 123.250 121.849 1.401 RESID 111 (Y): HA 4.770 4.770 4.574 0.196 RESID 111 (Y): CA 55.620 55.620 55.883 -0.263 RESID 111 (Y): CB 39.240 39.240 37.795 1.444 RESID 111 (Y): H 9.110 9.110 8.350 0.760 RESID 112 (P): HA 4.130 4.130 4.295 -0.165 RESID 112 (P): CA 64.710 64.710 63.866 0.844 RESID 112 (P): CB 31.530 31.530 31.456 0.074 RESID 113 (G): N 114.380 114.380 114.454 -0.074 RESID 113 (G): CA 44.930 44.930 45.168 -0.238 RESID 113 (G): H 9.260 9.260 8.716 0.544 RESID 114 (D): N 122.360 122.360 120.976 1.384 RESID 114 (D): HA 4.710 4.710 4.614 0.096 RESID 114 (D): CA 55.410 55.410 53.589 1.821 RESID 114 (D): CB 41.600 41.600 41.922 -0.322 RESID 114 (D): H 8.760 8.760 7.845 0.915 RESID 115 (K): N 120.640 120.640 118.572 2.068 RESID 115 (K): HA 4.990 4.990 4.840 0.150 RESID 115 (K): CA 56.370 56.370 55.298 1.072 RESID 115 (K): CB 33.540 33.540 34.377 -0.837 RESID 115 (K): H 8.490 8.490 8.333 0.157 RESID 116 (V): N 116.490 116.490 116.125 0.365 RESID 116 (V): HA 5.240 5.240 4.586 0.654 RESID 116 (V): CA 58.300 58.300 60.184 -1.883 RESID 116 (V): CB 36.040 36.040 35.677 0.363 RESID 116 (V): H 9.170 9.170 8.711 0.459 RESID 117 (I): N 118.710 118.710 122.743 -4.033 RESID 117 (I): HA 5.130 5.130 5.082 0.049 RESID 117 (I): CA 57.800 57.800 58.313 -0.513 RESID 117 (I): CB 42.470 42.470 42.516 -0.046 RESID 117 (I): H 9.200 9.200 8.587 0.613 RESID 118 (I): N 128.230 128.230 128.101 0.129 RESID 118 (I): HA 4.620 4.620 4.490 0.130 RESID 118 (I): CA 62.150 62.150 61.414 0.736 RESID 118 (I): CB 37.210 37.210 38.750 -1.540 RESID 118 (I): H 8.450 8.450 8.435 0.015 RESID 119 (T): N 120.310 120.310 120.220 0.090 RESID 119 (T): HA 4.530 4.530 4.437 0.093 RESID 119 (T): CA 62.520 62.520 61.790 0.730 RESID 119 (T): CB 69.070 69.070 69.614 -0.544 RESID 119 (T): H 9.300 9.300 8.805 0.495 RESID 120 (E): N 119.290 119.290 120.201 -0.911 RESID 120 (E): HA 4.750 4.750 4.460 0.290 RESID 120 (E): CA 55.440 55.440 55.571 -0.131 RESID 120 (E): CB 34.540 34.540 33.215 1.325 RESID 120 (E): H 7.550 7.550 7.567 -0.017 RESID 121 (G): N 107.370 107.370 107.009 0.361 RESID 121 (G): CA 44.720 44.720 44.503 0.217 RESID 121 (G): H 8.720 8.720 8.127 0.593 RESID 122 (A): N 124.040 124.040 121.739 2.301 RESID 122 (A): HA 3.870 3.870 4.129 -0.259 RESID 122 (A): CA 54.750 54.750 53.696 1.054 RESID 122 (A): CB 18.390 18.390 18.861 -0.471 RESID 122 (A): H 8.710 8.710 8.332 0.378 RESID 123 (F): N 114.380 114.380 116.157 -1.777 RESID 123 (F): HA 4.470 4.470 4.549 -0.079 RESID 123 (F): CA 56.270 56.270 57.011 -0.741 RESID 123 (F): CB 37.990 37.990 38.511 -0.521 RESID 123 (F): H 9.010 9.010 7.770 1.240 RESID 124 (E): N 119.730 119.730 119.985 -0.255 RESID 124 (E): HA 3.440 3.440 3.796 -0.356 RESID 124 (E): CA 58.910 58.910 57.502 1.408 RESID 124 (E): CB 29.120 29.120 29.366 -0.246 RESID 124 (E): H 7.230 7.230 7.502 -0.272 RESID 125 (G): N 114.210 114.210 112.140 2.070 RESID 125 (G): CA 45.120 45.120 44.996 0.124 RESID 125 (G): H 8.970 8.970 9.157 -0.187 RESID 126 (F): N 120.870 120.870 120.682 0.188 RESID 126 (F): HA 4.620 4.620 4.778 -0.158 RESID 126 (F): CA 58.620 58.620 55.145 3.474 RESID 126 (F): CB 38.960 38.960 40.035 -1.075 RESID 126 (F): H 8.520 8.520 7.498 1.022 RESID 127 (Q): N 119.760 119.760 119.800 -0.040 RESID 127 (Q): HA 5.190 5.190 5.433 -0.243 RESID 127 (Q): CA 55.020 55.020 55.261 -0.241 RESID 127 (Q): CB 30.390 30.390 30.965 -0.575 RESID 127 (Q): H 8.680 8.680 8.895 -0.215 RESID 128 (A): N 123.160 123.160 124.361 -1.201 RESID 128 (A): HA 5.010 5.010 5.430 -0.420 RESID 128 (A): CA 50.570 50.570 49.512 1.058 RESID 128 (A): CB 25.070 25.070 22.932 2.138 RESID 128 (A): H 8.970 8.970 9.190 -0.220 RESID 129 (I): N 118.580 118.580 118.461 0.119 RESID 129 (I): HA 4.890 4.890 4.990 -0.100 RESID 129 (I): CA 58.850 58.850 57.493 1.357 RESID 129 (I): CB 40.780 40.780 40.093 0.687 RESID 129 (I): H 8.350 8.350 7.965 0.385 RESID 130 (F): N 127.460 127.460 126.681 0.779 RESID 130 (F): HA 4.310 4.310 4.757 -0.447 RESID 130 (F): CA 58.530 58.530 58.714 -0.184 RESID 130 (F): CB 39.280 39.280 38.180 1.100 RESID 130 (F): H 9.100 9.100 8.395 0.705 RESID 131 (T): N 120.740 120.740 116.354 4.386 RESID 131 (T): HA 4.510 4.510 4.335 0.175 RESID 131 (T): CA 63.180 63.180 62.813 0.367 RESID 131 (T): CB 69.170 69.170 69.929 -0.759 RESID 131 (T): H 7.860 7.860 8.918 -1.058 RESID 132 (E): N 116.170 116.170 119.244 -3.074 RESID 132 (E): HA 4.570 4.570 4.552 0.018 RESID 132 (E): CA 54.720 54.720 55.028 -0.308 RESID 132 (E): CB 29.420 29.420 29.169 0.251 RESID 132 (E): H 6.760 6.760 7.824 -1.064 RESID 133 (P): HA 4.780 4.780 4.657 0.123 RESID 133 (P): CA 63.560 63.560 62.973 0.587 RESID 133 (P): CB 32.690 32.690 32.369 0.321 RESID 134 (D): N 123.840 123.840 123.675 0.165 RESID 134 (D): HA 4.900 4.900 4.415 0.485 RESID 134 (D): CA 52.270 52.270 55.925 -3.655 RESID 134 (D): CB 41.480 41.480 41.346 0.134 RESID 134 (D): H 8.650 8.650 8.665 -0.015 RESID 135 (G): N 108.760 108.760 106.446 2.314 RESID 135 (G): CA 44.790 44.790 45.602 -0.812 RESID 135 (G): H 8.100 8.100 7.446 0.654 RESID 136 (E): N 117.700 117.700 118.535 -0.835 RESID 136 (E): HA 4.210 4.210 4.266 -0.056 RESID 136 (E): CA 58.100 58.100 57.591 0.509 RESID 136 (E): CB 30.390 30.390 30.099 0.290 RESID 136 (E): H 8.470 8.470 8.506 -0.036 RESID 137 (A): N 119.360 119.360 122.130 -2.770 RESID 137 (A): HA 4.680 4.680 4.251 0.429 RESID 137 (A): CA 52.070 52.070 53.587 -1.518 RESID 137 (A): CB 21.170 21.170 18.916 2.254 RESID 137 (A): H 8.730 8.730 7.922 0.808 RESID 138 (R): N 117.660 117.660 117.926 -0.266 RESID 138 (R): HA 5.110 5.110 4.424 0.686 RESID 138 (R): CA 55.070 55.070 56.022 -0.952 RESID 138 (R): CB 34.990 34.990 31.613 3.377 RESID 138 (R): H 7.050 7.050 8.140 -1.090 RESID 139 (S): N 115.710 115.710 117.381 -1.671 RESID 139 (S): HA 4.870 4.870 4.867 0.003 RESID 139 (S): CA 59.150 59.150 57.222 1.928 RESID 139 (S): CB 67.990 67.990 67.313 0.677 RESID 139 (S): H 9.380 9.380 8.888 0.492 RESID 140 (M): N 120.590 120.590 122.356 -1.766 RESID 140 (M): HA 4.870 4.870 4.553 0.318 RESID 140 (M): CA 53.450 53.450 55.730 -2.280 RESID 140 (M): CB 30.700 30.700 33.479 -2.779 RESID 140 (M): H 9.140 9.140 8.750 0.390 RESID 141 (L): N 127.060 127.060 123.880 3.180 RESID 141 (L): HA 4.990 4.990 5.087 -0.097 RESID 141 (L): CA 52.270 52.270 53.631 -1.361 RESID 141 (L): CB 44.210 44.210 45.274 -1.064 RESID 141 (L): H 8.930 8.930 8.365 0.565 RESID 142 (L): N 122.560 122.560 122.928 -0.368 RESID 142 (L): HA 4.900 4.900 4.676 0.224 RESID 142 (L): CA 53.650 53.650 53.318 0.332 RESID 142 (L): CB 43.880 43.880 43.895 -0.015 RESID 142 (L): H 9.150 9.150 8.666 0.484 RESID 143 (L): N 129.210 129.210 127.753 1.457 RESID 143 (L): HA 4.550 4.550 4.465 0.085 RESID 143 (L): CA 55.150 55.150 53.730 1.421 RESID 143 (L): CB 44.330 44.330 41.739 2.591 RESID 143 (L): H 9.250 9.250 8.265 0.985 RESID 144 (N): N 120.920 120.920 123.295 -2.375 RESID 144 (N): HA 4.990 4.990 4.844 0.146 RESID 144 (N): CA 52.910 52.910 52.522 0.388 RESID 144 (N): CB 39.020 39.020 38.501 0.519 RESID 144 (N): H 8.750 8.750 8.200 0.550 RESID 145 (L): N 125.560 125.560 123.977 1.583 RESID 145 (L): HA 4.660 4.660 4.499 0.161 RESID 145 (L): CA 53.700 53.700 53.120 0.581 RESID 145 (L): CB 42.100 42.100 44.065 -1.965 RESID 145 (L): H 8.360 8.360 7.758 0.602 RESID 146 (I): N 119.420 119.420 118.671 0.749 RESID 146 (I): HA 3.630 3.630 3.711 -0.081 RESID 146 (I): CA 64.560 64.560 63.348 1.212 RESID 146 (I): CB 35.570 35.570 38.294 -2.724 RESID 146 (I): H 8.620 8.620 8.241 0.379 RESID 147 (N): N 116.700 116.700 119.090 -2.390 RESID 147 (N): HA 4.620 4.620 4.616 0.004 RESID 147 (N): CA 53.700 53.700 54.566 -0.866 RESID 147 (N): CB 38.310 38.310 38.962 -0.652 RESID 147 (N): H 8.590 8.590 8.100 0.490 RESID 148 (K): N 117.610 117.610 116.040 1.570 RESID 148 (K): HA 4.510 4.510 4.386 0.124 RESID 148 (K): CA 55.480 55.480 55.704 -0.224 RESID 148 (K): CB 34.730 34.730 33.876 0.854 RESID 148 (K): H 7.490 7.490 7.608 -0.118 RESID 149 (E): N 121.920 121.920 121.264 0.656 RESID 149 (E): HA 5.070 5.070 4.688 0.382 RESID 149 (E): CA 55.350 55.350 56.111 -0.761 RESID 149 (E): CB 31.640 31.640 30.230 1.410 RESID 149 (E): H 8.370 8.370 8.418 -0.048 RESID 150 (I): N 121.390 121.390 120.935 0.455 RESID 150 (I): HA 4.510 4.510 4.597 -0.087 RESID 150 (I): CA 59.350 59.350 59.820 -0.470 RESID 150 (I): CB 41.700 41.700 40.668 1.032 RESID 150 (I): H 8.620 8.620 8.066 0.554 RESID 151 (K): N 125.050 125.050 126.421 -1.371 RESID 151 (K): HA 5.160 5.160 4.422 0.738 RESID 151 (K): CA 55.180 55.180 56.020 -0.840 RESID 151 (K): CB 33.670 33.670 33.215 0.455 RESID 151 (K): H 8.340 8.340 8.581 -0.241 RESID 152 (H): N 125.550 125.550 125.246 0.304 RESID 152 (H): HA 4.730 4.730 4.810 -0.080 RESID 152 (H): CA 55.490 55.490 55.295 0.195 RESID 152 (H): CB 35.670 35.670 33.879 1.791 RESID 152 (H): H 9.100 9.100 8.251 0.849 RESID 153 (S): N 119.920 119.920 120.893 -0.973 RESID 153 (S): HA 5.060 5.060 4.649 0.411 RESID 153 (S): CA 57.050 57.050 58.059 -1.009 RESID 153 (S): CB 62.510 62.510 63.510 -1.000 RESID 153 (S): H 8.100 8.100 7.953 0.147 RESID 154 (V): N 129.400 129.400 124.966 4.434 RESID 154 (V): HA 4.560 4.560 4.717 -0.157 RESID 154 (V): CA 60.640 60.640 59.646 0.994 RESID 154 (V): CB 35.610 35.610 35.772 -0.162 RESID 154 (V): H 9.290 9.290 8.701 0.589 RESID 155 (K): N 124.780 124.780 125.707 -0.927 RESID 155 (K): HA 4.380 4.380 4.538 -0.158 RESID 155 (K): CA 58.280 58.280 56.708 1.572 RESID 155 (K): CB 33.620 33.620 33.322 0.298 RESID 155 (K): H 8.780 8.780 8.402 0.378 RESID 156 (N): N 122.160 122.160 120.900 1.260 RESID 156 (N): HA 4.550 4.550 3.548 1.002 RESID 156 (N): CA 55.300 55.300 56.217 -0.917 RESID 156 (N): CB 36.920 36.920 38.578 -1.657 RESID 156 (N): H 8.480 8.480 8.730 -0.250 RESID 157 (T): N 104.530 104.530 108.925 -4.395 RESID 157 (T): HA 4.190 4.190 4.064 0.126 RESID 157 (T): CA 62.070 62.070 64.432 -2.362 RESID 157 (T): CB 68.360 68.360 68.913 -0.553 RESID 157 (T): H 7.060 7.060 8.160 -1.100 RESID 158 (E): N 119.560 119.560 120.624 -1.064 RESID 158 (E): HA 4.320 4.320 4.673 -0.353 RESID 158 (E): CA 56.260 56.260 58.014 -1.754 RESID 158 (E): CB 29.100 29.100 30.974 -1.874 RESID 158 (E): H 7.990 7.990 7.904 0.086 RESID 159 (F): N 111.580 111.580 114.338 -2.758 RESID 159 (F): HA 5.660 5.660 5.003 0.657 RESID 159 (F): CA 56.060 56.060 55.860 0.200 RESID 159 (F): CB 42.290 42.290 41.517 0.773 RESID 159 (F): H 7.070 7.070 7.192 -0.122 RESID 160 (R): N 116.430 116.430 119.456 -3.026 RESID 160 (R): HA 4.740 4.740 4.611 0.129 RESID 160 (R): CA 53.860 53.860 54.312 -0.452 RESID 160 (R): CB 33.740 33.740 35.147 -1.407 RESID 160 (R): H 8.950 8.950 9.013 -0.063 RESID 161 (K): N 123.140 123.140 124.008 -0.868 RESID 161 (K): HA 4.380 4.380 4.390 -0.010 RESID 161 (K): CA 58.220 58.220 56.453 1.767 RESID 161 (K): CB 33.830 33.830 32.764 1.066 RESID 161 (K): H 8.990 8.990 8.534 0.456 N HA C CA CB H RESID 99 (M): ----- 0.291 ----- -1.105 0.072 ----- RESID 100 (G): 3.095 ----- ----- 1.195 ----- 0.948 RESID 101 (P): ----- -0.103 ----- 0.898 -0.485 ----- RESID 102 (K): -0.327 0.197 ----- -1.821 0.311 -0.031 RESID 103 (D): 3.892 -0.052 ----- 1.178 -0.917 0.442 RESID 104 (I): -1.320 -0.185 ----- 0.366 -1.067 -0.324 RESID 105 (V): 0.171 0.185 ----- -1.875 0.991 -0.221 RESID 106 (D): 6.031 0.029 ----- -0.661 0.727 0.408 RESID 107 (P): ----- 0.005 ----- 1.049 1.802 ----- RESID 108 (A): -0.069 0.097 ----- -1.029 0.012 0.124 RESID 109 (T): 0.737 -0.319 ----- 0.377 1.386 -0.275 RESID 110 (P): ----- -0.004 ----- -0.791 -0.926 ----- RESID 111 (Y): 1.401 0.196 ----- -0.263 1.444 0.760 RESID 112 (P): ----- -0.165 ----- 0.844 0.074 ----- RESID 113 (G): -0.074 ----- ----- -0.238 ----- 0.544 RESID 114 (D): 1.384 0.096 ----- 1.821 -0.322 0.915 RESID 115 (K): 2.068 0.150 ----- 1.072 -0.837 0.157 RESID 116 (V): 0.365 0.654 ----- -1.883 0.363 0.459 RESID 117 (I): -4.033 0.049 ----- -0.513 -0.046 0.613 RESID 118 (I): 0.129 0.130 ----- 0.736 -1.540 0.015 RESID 119 (T): 0.090 0.093 ----- 0.730 -0.544 0.495 RESID 120 (E): -0.911 0.290 ----- -0.131 1.325 -0.017 RESID 121 (G): 0.361 ----- ----- 0.217 ----- 0.593 RESID 122 (A): 2.301 -0.259 ----- 1.054 -0.471 0.378 RESID 123 (F): -1.777 -0.079 ----- -0.741 -0.521 1.240 RESID 124 (E): -0.255 -0.356 ----- 1.408 -0.246 -0.272 RESID 125 (G): 2.070 ----- ----- 0.124 ----- -0.187 RESID 126 (F): 0.188 -0.158 ----- 3.474 -1.075 1.022 RESID 127 (Q): -0.040 -0.243 ----- -0.241 -0.575 -0.215 RESID 128 (A): -1.201 -0.420 ----- 1.058 2.138 -0.220 RESID 129 (I): 0.119 -0.100 ----- 1.357 0.687 0.385 RESID 130 (F): 0.779 -0.447 ----- -0.184 1.100 0.705 RESID 131 (T): 4.386 0.175 ----- 0.367 -0.759 -1.058 RESID 132 (E): -3.074 0.018 ----- -0.308 0.251 -1.064 RESID 133 (P): ----- 0.123 ----- 0.587 0.321 ----- RESID 134 (D): 0.165 0.485 ----- -3.655 0.134 -0.015 RESID 135 (G): 2.314 ----- ----- -0.812 ----- 0.654 RESID 136 (E): -0.835 -0.056 ----- 0.509 0.290 -0.036 RESID 137 (A): -2.770 0.429 ----- -1.518 2.254 0.808 RESID 138 (R): -0.266 0.686 ----- -0.952 3.377 -1.090 RESID 139 (S): -1.671 0.003 ----- 1.928 0.677 0.492 RESID 140 (M): -1.766 0.318 ----- -2.280 -2.779 0.390 RESID 141 (L): 3.180 -0.097 ----- -1.361 -1.064 0.565 RESID 142 (L): -0.368 0.224 ----- 0.332 -0.015 0.484 RESID 143 (L): 1.457 0.085 ----- 1.421 2.591 0.985 RESID 144 (N): -2.375 0.146 ----- 0.388 0.519 0.550 RESID 145 (L): 1.583 0.161 ----- 0.581 -1.965 0.602 RESID 146 (I): 0.749 -0.081 ----- 1.212 -2.724 0.379 RESID 147 (N): -2.390 0.004 ----- -0.866 -0.652 0.490 RESID 148 (K): 1.570 0.124 ----- -0.224 0.854 -0.118 RESID 149 (E): 0.656 0.382 ----- -0.761 1.410 -0.048 RESID 150 (I): 0.455 -0.087 ----- -0.470 1.032 0.554 RESID 151 (K): -1.371 0.738 ----- -0.840 0.455 -0.241 RESID 152 (H): 0.304 -0.080 ----- 0.195 1.791 0.849 RESID 153 (S): -0.973 0.411 ----- -1.009 -1.000 0.147 RESID 154 (V): 4.434 -0.157 ----- 0.994 -0.162 0.589 RESID 155 (K): -0.927 -0.158 ----- 1.572 0.298 0.378 RESID 156 (N): 1.260 1.002 ----- -0.917 -1.657 -0.250 RESID 157 (T): -4.395 0.126 ----- -2.362 -0.553 -1.100 RESID 158 (E): -1.064 -0.353 ----- -1.754 -1.874 0.086 RESID 159 (F): -2.758 0.657 ----- 0.200 0.773 -0.122 RESID 160 (R): -3.026 0.129 ----- -0.452 -1.407 -0.063 RESID 161 (K): -0.868 -0.010 ----- 1.767 1.066 0.456 DATA CS_STAT_INFO N RMS: 2.074 ppm Count: 57 Average Difference: -0.119 +/- 2.089 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 69 Average Difference: -0.119 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 64 Average Difference: 0.031 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 59 Average Difference: -0.100 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 57 Average Difference: -0.223 +/- 0.531 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.217 0.143 RESID 98 (A): CA 52.640 52.640 54.158 -1.518 RESID 98 (A): CB 19.420 19.420 18.810 0.610 RESID 99 (M): HA 4.560 4.560 4.238 0.322 RESID 99 (M): CA 55.230 55.230 55.923 -0.694 RESID 99 (M): CB 33.160 33.160 32.977 0.183 RESID 100 (G): N 110.830 110.830 104.713 6.117 RESID 100 (G): CA 44.610 44.610 44.510 0.100 RESID 100 (G): H 8.390 8.390 7.235 1.155 RESID 101 (P): HA 4.410 4.410 4.344 0.066 RESID 101 (P): CA 63.430 63.430 63.465 -0.035 RESID 101 (P): CB 32.210 32.210 32.063 0.147 RESID 102 (K): N 120.350 120.350 117.558 2.792 RESID 102 (K): HA 4.320 4.320 4.150 0.170 RESID 102 (K): CA 56.260 56.260 56.475 -0.215 RESID 102 (K): CB 33.000 33.000 31.579 1.421 RESID 102 (K): H 8.420 8.420 8.282 0.138 RESID 103 (D): N 120.730 120.730 116.404 4.326 RESID 103 (D): HA 4.590 4.590 4.299 0.291 RESID 103 (D): CA 54.550 54.550 55.111 -0.561 RESID 103 (D): CB 41.310 41.310 40.904 0.406 RESID 103 (D): H 8.190 8.190 8.088 0.102 RESID 104 (I): N 120.470 120.470 121.315 -0.845 RESID 104 (I): HA 4.170 4.170 4.208 -0.038 RESID 104 (I): CA 60.950 60.950 60.815 0.135 RESID 104 (I): CB 38.840 38.840 38.794 0.046 RESID 104 (I): H 7.970 7.970 8.043 -0.073 RESID 105 (V): N 124.660 124.660 126.117 -1.457 RESID 105 (V): HA 4.090 4.090 4.283 -0.193 RESID 105 (V): CA 61.970 61.970 60.734 1.236 RESID 105 (V): CB 32.920 32.920 33.848 -0.928 RESID 105 (V): H 8.170 8.170 8.360 -0.190 RESID 106 (D): N 126.470 126.470 126.876 -0.406 RESID 106 (D): HA 4.870 4.870 4.769 0.101 RESID 106 (D): CA 52.030 52.030 53.323 -1.293 RESID 106 (D): CB 41.590 41.590 41.546 0.044 RESID 106 (D): H 8.480 8.480 8.381 0.099 RESID 107 (P): HA 4.410 4.410 4.373 0.037 RESID 107 (P): CA 63.780 63.780 62.707 1.073 RESID 107 (P): CB 32.180 32.180 29.849 2.331 RESID 108 (A): N 122.170 122.170 121.994 0.176 RESID 108 (A): HA 4.320 4.320 3.820 0.500 RESID 108 (A): CA 52.370 52.370 52.699 -0.329 RESID 108 (A): CB 19.330 19.330 17.964 1.366 RESID 108 (A): H 8.410 8.410 7.926 0.484 RESID 109 (T): N 117.030 117.030 114.483 2.547 RESID 109 (T): HA 4.270 4.270 4.262 0.008 RESID 109 (T): CA 60.620 60.620 61.119 -0.499 RESID 109 (T): CB 70.150 70.150 69.121 1.029 RESID 109 (T): H 7.750 7.750 7.880 -0.130 RESID 110 (P): HA 4.450 4.450 4.070 0.380 RESID 110 (P): CA 62.100 62.100 62.599 -0.499 RESID 110 (P): CB 31.430 31.430 32.361 -0.931 RESID 111 (Y): N 123.250 123.250 120.732 2.518 RESID 111 (Y): HA 4.770 4.770 4.653 0.117 RESID 111 (Y): CA 55.620 55.620 54.335 1.285 RESID 111 (Y): CB 39.240 39.240 37.895 1.345 RESID 111 (Y): H 9.110 9.110 7.891 1.219 RESID 112 (P): HA 4.130 4.130 4.416 -0.286 RESID 112 (P): CA 64.710 64.710 63.817 0.893 RESID 112 (P): CB 31.530 31.530 31.587 -0.057 RESID 113 (G): N 114.380 114.380 114.490 -0.110 RESID 113 (G): CA 44.930 44.930 44.910 0.020 RESID 113 (G): H 9.260 9.260 8.526 0.734 RESID 114 (D): N 122.360 122.360 122.803 -0.443 RESID 114 (D): HA 4.710 4.710 4.876 -0.166 RESID 114 (D): CA 55.410 55.410 54.234 1.176 RESID 114 (D): CB 41.600 41.600 41.845 -0.245 RESID 114 (D): H 8.760 8.760 8.010 0.750 RESID 115 (K): N 120.640 120.640 119.795 0.845 RESID 115 (K): HA 4.990 4.990 4.601 0.389 RESID 115 (K): CA 56.370 56.370 56.573 -0.203 RESID 115 (K): CB 33.540 33.540 33.227 0.313 RESID 115 (K): H 8.490 8.490 8.430 0.060 RESID 116 (V): N 116.490 116.490 116.491 -0.001 RESID 116 (V): HA 5.240 5.240 4.579 0.661 RESID 116 (V): CA 58.300 58.300 59.997 -1.697 RESID 116 (V): CB 36.040 36.040 35.572 0.468 RESID 116 (V): H 9.170 9.170 8.815 0.355 RESID 117 (I): N 118.710 118.710 121.710 -3.000 RESID 117 (I): HA 5.130 5.130 4.980 0.150 RESID 117 (I): CA 57.800 57.800 58.323 -0.523 RESID 117 (I): CB 42.470 42.470 42.765 -0.295 RESID 117 (I): H 9.200 9.200 8.399 0.801 RESID 118 (I): N 128.230 128.230 127.402 0.828 RESID 118 (I): HA 4.620 4.620 4.466 0.154 RESID 118 (I): CA 62.150 62.150 61.414 0.736 RESID 118 (I): CB 37.210 37.210 38.572 -1.362 RESID 118 (I): H 8.450 8.450 8.149 0.301 RESID 119 (T): N 120.310 120.310 118.725 1.585 RESID 119 (T): HA 4.530 4.530 4.444 0.086 RESID 119 (T): CA 62.520 62.520 61.751 0.769 RESID 119 (T): CB 69.070 69.070 69.740 -0.670 RESID 119 (T): H 9.300 9.300 8.791 0.509 RESID 120 (E): N 119.290 119.290 120.029 -0.739 RESID 120 (E): HA 4.750 4.750 4.522 0.228 RESID 120 (E): CA 55.440 55.440 55.395 0.045 RESID 120 (E): CB 34.540 34.540 33.271 1.269 RESID 120 (E): H 7.550 7.550 7.438 0.112 RESID 121 (G): N 107.370 107.370 107.689 -0.319 RESID 121 (G): CA 44.720 44.720 44.571 0.149 RESID 121 (G): H 8.720 8.720 8.217 0.503 RESID 122 (A): N 124.040 124.040 122.101 1.939 RESID 122 (A): HA 3.870 3.870 4.091 -0.221 RESID 122 (A): CA 54.750 54.750 53.457 1.293 RESID 122 (A): CB 18.390 18.390 18.778 -0.388 RESID 122 (A): H 8.710 8.710 8.279 0.431 RESID 123 (F): N 114.380 114.380 116.407 -2.027 RESID 123 (F): HA 4.470 4.470 4.501 -0.031 RESID 123 (F): CA 56.270 56.270 57.452 -1.182 RESID 123 (F): CB 37.990 37.990 38.546 -0.556 RESID 123 (F): H 9.010 9.010 7.686 1.324 RESID 124 (E): N 119.730 119.730 120.300 -0.570 RESID 124 (E): HA 3.440 3.440 3.847 -0.407 RESID 124 (E): CA 58.910 58.910 57.782 1.128 RESID 124 (E): CB 29.120 29.120 29.806 -0.686 RESID 124 (E): H 7.230 7.230 7.283 -0.053 RESID 125 (G): N 114.210 114.210 114.374 -0.164 RESID 125 (G): CA 45.120 45.120 44.948 0.172 RESID 125 (G): H 8.970 8.970 8.551 0.419 RESID 126 (F): N 120.870 120.870 121.325 -0.455 RESID 126 (F): HA 4.620 4.620 4.802 -0.182 RESID 126 (F): CA 58.620 58.620 55.256 3.364 RESID 126 (F): CB 38.960 38.960 39.826 -0.866 RESID 126 (F): H 8.520 8.520 7.491 1.029 RESID 127 (Q): N 119.760 119.760 121.389 -1.629 RESID 127 (Q): HA 5.190 5.190 5.060 0.130 RESID 127 (Q): CA 55.020 55.020 55.418 -0.398 RESID 127 (Q): CB 30.390 30.390 29.809 0.581 RESID 127 (Q): H 8.680 8.680 8.800 -0.120 RESID 128 (A): N 123.160 123.160 127.498 -4.338 RESID 128 (A): HA 5.010 5.010 5.501 -0.491 RESID 128 (A): CA 50.570 50.570 49.190 1.380 RESID 128 (A): CB 25.070 25.070 22.418 2.652 RESID 128 (A): H 8.970 8.970 9.151 -0.181 RESID 129 (I): N 118.580 118.580 119.567 -0.987 RESID 129 (I): HA 4.890 4.890 4.674 0.216 RESID 129 (I): CA 58.850 58.850 57.558 1.292 RESID 129 (I): CB 40.780 40.780 39.646 1.134 RESID 129 (I): H 8.350 8.350 7.935 0.415 RESID 130 (F): N 127.460 127.460 128.442 -0.982 RESID 130 (F): HA 4.310 4.310 4.561 -0.251 RESID 130 (F): CA 58.530 58.530 59.146 -0.616 RESID 130 (F): CB 39.280 39.280 37.706 1.574 RESID 130 (F): H 9.100 9.100 8.308 0.792 RESID 131 (T): N 120.740 120.740 118.239 2.501 RESID 131 (T): HA 4.510 4.510 4.204 0.306 RESID 131 (T): CA 63.180 63.180 63.842 -0.661 RESID 131 (T): CB 69.170 69.170 69.676 -0.506 RESID 131 (T): H 7.860 7.860 8.960 -1.100 RESID 132 (E): N 116.170 116.170 120.455 -4.285 RESID 132 (E): HA 4.570 4.570 4.620 -0.050 RESID 132 (E): CA 54.720 54.720 55.050 -0.330 RESID 132 (E): CB 29.420 29.420 30.677 -1.257 RESID 132 (E): H 6.760 6.760 7.797 -1.037 RESID 133 (P): HA 4.780 4.780 4.745 0.035 RESID 133 (P): CA 63.560 63.560 62.992 0.568 RESID 133 (P): CB 32.690 32.690 32.511 0.179 RESID 134 (D): N 123.840 123.840 123.331 0.509 RESID 134 (D): HA 4.900 4.900 4.508 0.392 RESID 134 (D): CA 52.270 52.270 54.308 -2.038 RESID 134 (D): CB 41.480 41.480 41.120 0.360 RESID 134 (D): H 8.650 8.650 8.665 -0.015 RESID 135 (G): N 108.760 108.760 107.266 1.494 RESID 135 (G): CA 44.790 44.790 44.846 -0.056 RESID 135 (G): H 8.100 8.100 7.225 0.875 RESID 136 (E): N 117.700 117.700 118.489 -0.789 RESID 136 (E): HA 4.210 4.210 4.202 0.008 RESID 136 (E): CA 58.100 58.100 57.990 0.110 RESID 136 (E): CB 30.390 30.390 30.078 0.312 RESID 136 (E): H 8.470 8.470 8.635 -0.165 RESID 137 (A): N 119.360 119.360 122.335 -2.975 RESID 137 (A): HA 4.680 4.680 4.271 0.409 RESID 137 (A): CA 52.070 52.070 53.580 -1.510 RESID 137 (A): CB 21.170 21.170 19.212 1.958 RESID 137 (A): H 8.730 8.730 7.862 0.868 RESID 138 (R): N 117.660 117.660 118.192 -0.532 RESID 138 (R): HA 5.110 5.110 4.443 0.667 RESID 138 (R): CA 55.070 55.070 55.351 -0.281 RESID 138 (R): CB 34.990 34.990 31.786 3.204 RESID 138 (R): H 7.050 7.050 7.998 -0.948 RESID 139 (S): N 115.710 115.710 116.824 -1.114 RESID 139 (S): HA 4.870 4.870 4.919 -0.049 RESID 139 (S): CA 59.150 59.150 57.601 1.549 RESID 139 (S): CB 67.990 67.990 67.111 0.879 RESID 139 (S): H 9.380 9.380 8.793 0.587 RESID 140 (M): N 120.590 120.590 124.909 -4.319 RESID 140 (M): HA 4.870 4.870 4.477 0.393 RESID 140 (M): CA 53.450 53.450 55.684 -2.234 RESID 140 (M): CB 30.700 30.700 32.842 -2.142 RESID 140 (M): H 9.140 9.140 8.918 0.222 RESID 141 (L): N 127.060 127.060 126.749 0.311 RESID 141 (L): HA 4.990 4.990 5.027 -0.037 RESID 141 (L): CA 52.270 52.270 53.136 -0.866 RESID 141 (L): CB 44.210 44.210 44.692 -0.482 RESID 141 (L): H 8.930 8.930 7.964 0.966 RESID 142 (L): N 122.560 122.560 122.657 -0.097 RESID 142 (L): HA 4.900 4.900 4.677 0.223 RESID 142 (L): CA 53.650 53.650 53.864 -0.214 RESID 142 (L): CB 43.880 43.880 43.609 0.271 RESID 142 (L): H 9.150 9.150 8.434 0.716 RESID 143 (L): N 129.210 129.210 127.070 2.140 RESID 143 (L): HA 4.550 4.550 4.435 0.115 RESID 143 (L): CA 55.150 55.150 54.218 0.932 RESID 143 (L): CB 44.330 44.330 42.654 1.677 RESID 143 (L): H 9.250 9.250 9.038 0.212 RESID 144 (N): N 120.920 120.920 122.033 -1.113 RESID 144 (N): HA 4.990 4.990 4.974 0.016 RESID 144 (N): CA 52.910 52.910 52.292 0.618 RESID 144 (N): CB 39.020 39.020 38.574 0.446 RESID 144 (N): H 8.750 8.750 8.561 0.189 RESID 145 (L): N 125.560 125.560 122.624 2.936 RESID 145 (L): HA 4.660 4.660 4.357 0.303 RESID 145 (L): CA 53.700 53.700 53.730 -0.030 RESID 145 (L): CB 42.100 42.100 43.663 -1.563 RESID 145 (L): H 8.360 8.360 7.883 0.477 RESID 146 (I): N 119.420 119.420 120.114 -0.694 RESID 146 (I): HA 3.630 3.630 3.638 -0.008 RESID 146 (I): CA 64.560 64.560 63.461 1.099 RESID 146 (I): CB 35.570 35.570 37.904 -2.334 RESID 146 (I): H 8.620 8.620 8.386 0.234 RESID 147 (N): N 116.700 116.700 118.566 -1.866 RESID 147 (N): HA 4.620 4.620 4.654 -0.034 RESID 147 (N): CA 53.700 53.700 54.623 -0.923 RESID 147 (N): CB 38.310 38.310 39.032 -0.722 RESID 147 (N): H 8.590 8.590 8.249 0.341 RESID 148 (K): N 117.610 117.610 116.710 0.900 RESID 148 (K): HA 4.510 4.510 4.504 0.006 RESID 148 (K): CA 55.480 55.480 55.365 0.115 RESID 148 (K): CB 34.730 34.730 35.158 -0.429 RESID 148 (K): H 7.490 7.490 7.632 -0.142 RESID 149 (E): N 121.920 121.920 120.486 1.434 RESID 149 (E): HA 5.070 5.070 4.734 0.336 RESID 149 (E): CA 55.350 55.350 55.960 -0.610 RESID 149 (E): CB 31.640 31.640 30.557 1.083 RESID 149 (E): H 8.370 8.370 8.456 -0.086 RESID 150 (I): N 121.390 121.390 119.841 1.549 RESID 150 (I): HA 4.510 4.510 4.660 -0.150 RESID 150 (I): CA 59.350 59.350 59.306 0.044 RESID 150 (I): CB 41.700 41.700 41.870 -0.170 RESID 150 (I): H 8.620 8.620 8.803 -0.183 RESID 151 (K): N 125.050 125.050 123.354 1.696 RESID 151 (K): HA 5.160 5.160 4.511 0.649 RESID 151 (K): CA 55.180 55.180 55.676 -0.496 RESID 151 (K): CB 33.670 33.670 33.860 -0.190 RESID 151 (K): H 8.340 8.340 8.480 -0.140 RESID 152 (H): N 125.550 125.550 124.127 1.423 RESID 152 (H): HA 4.730 4.730 4.720 0.010 RESID 152 (H): CA 55.490 55.490 55.285 0.205 RESID 152 (H): CB 35.670 35.670 33.371 2.299 RESID 152 (H): H 9.100 9.100 8.477 0.623 RESID 153 (S): N 119.920 119.920 122.575 -2.655 RESID 153 (S): HA 5.060 5.060 4.394 0.666 RESID 153 (S): CA 57.050 57.050 59.143 -2.093 RESID 153 (S): CB 62.510 62.510 63.452 -0.942 RESID 153 (S): H 8.100 8.100 8.205 -0.105 RESID 154 (V): N 129.400 129.400 126.031 3.369 RESID 154 (V): HA 4.560 4.560 4.645 -0.085 RESID 154 (V): CA 60.640 60.640 59.447 1.193 RESID 154 (V): CB 35.610 35.610 35.928 -0.318 RESID 154 (V): H 9.290 9.290 8.627 0.663 RESID 155 (K): N 124.780 124.780 125.850 -1.070 RESID 155 (K): HA 4.380 4.380 4.521 -0.141 RESID 155 (K): CA 58.280 58.280 56.775 1.505 RESID 155 (K): CB 33.620 33.620 33.272 0.348 RESID 155 (K): H 8.780 8.780 8.290 0.490 RESID 156 (N): N 122.160 122.160 121.229 0.931 RESID 156 (N): HA 4.550 4.550 3.510 1.040 RESID 156 (N): CA 55.300 55.300 56.163 -0.863 RESID 156 (N): CB 36.920 36.920 38.438 -1.518 RESID 156 (N): H 8.480 8.480 8.524 -0.044 RESID 157 (T): N 104.530 104.530 108.643 -4.113 RESID 157 (T): HA 4.190 4.190 4.090 0.100 RESID 157 (T): CA 62.070 62.070 64.500 -2.430 RESID 157 (T): CB 68.360 68.360 68.769 -0.409 RESID 157 (T): H 7.060 7.060 8.116 -1.056 RESID 158 (E): N 119.560 119.560 120.288 -0.728 RESID 158 (E): HA 4.320 4.320 4.544 -0.224 RESID 158 (E): CA 56.260 56.260 57.927 -1.667 RESID 158 (E): CB 29.100 29.100 30.883 -1.783 RESID 158 (E): H 7.990 7.990 7.862 0.128 RESID 159 (F): N 111.580 111.580 114.246 -2.666 RESID 159 (F): HA 5.660 5.660 4.989 0.671 RESID 159 (F): CA 56.060 56.060 55.807 0.253 RESID 159 (F): CB 42.290 42.290 41.396 0.894 RESID 159 (F): H 7.070 7.070 7.312 -0.242 RESID 160 (R): N 116.430 116.430 119.259 -2.829 RESID 160 (R): HA 4.740 4.740 4.603 0.137 RESID 160 (R): CA 53.860 53.860 54.249 -0.390 RESID 160 (R): CB 33.740 33.740 35.145 -1.405 RESID 160 (R): H 8.950 8.950 8.779 0.171 RESID 161 (K): N 123.140 123.140 123.536 -0.396 RESID 161 (K): HA 4.380 4.380 4.425 -0.045 RESID 161 (K): CA 58.220 58.220 56.266 1.954 RESID 161 (K): CB 33.830 33.830 32.818 1.012 RESID 161 (K): H 8.990 8.990 8.495 0.495 N HA C CA CB H RESID 99 (M): ----- 0.322 ----- -0.694 0.183 ----- RESID 100 (G): 6.117 ----- ----- 0.100 ----- 1.155 RESID 101 (P): ----- 0.066 ----- -0.035 0.147 ----- RESID 102 (K): 2.792 0.170 ----- -0.215 1.421 0.138 RESID 103 (D): 4.326 0.291 ----- -0.561 0.406 0.102 RESID 104 (I): -0.845 -0.038 ----- 0.135 0.046 -0.073 RESID 105 (V): -1.457 -0.193 ----- 1.236 -0.928 -0.190 RESID 106 (D): -0.406 0.101 ----- -1.293 0.044 0.099 RESID 107 (P): ----- 0.037 ----- 1.073 2.331 ----- RESID 108 (A): 0.176 0.500 ----- -0.329 1.366 0.484 RESID 109 (T): 2.547 0.008 ----- -0.499 1.029 -0.130 RESID 110 (P): ----- 0.380 ----- -0.499 -0.931 ----- RESID 111 (Y): 2.518 0.117 ----- 1.285 1.345 1.219 RESID 112 (P): ----- -0.286 ----- 0.893 -0.057 ----- RESID 113 (G): -0.110 ----- ----- 0.020 ----- 0.734 RESID 114 (D): -0.443 -0.166 ----- 1.176 -0.245 0.750 RESID 115 (K): 0.845 0.389 ----- -0.203 0.313 0.060 RESID 116 (V): -0.001 0.661 ----- -1.697 0.468 0.355 RESID 117 (I): -3.000 0.150 ----- -0.523 -0.295 0.801 RESID 118 (I): 0.828 0.154 ----- 0.736 -1.362 0.301 RESID 119 (T): 1.585 0.086 ----- 0.769 -0.670 0.509 RESID 120 (E): -0.739 0.228 ----- 0.045 1.269 0.112 RESID 121 (G): -0.319 ----- ----- 0.149 ----- 0.503 RESID 122 (A): 1.939 -0.221 ----- 1.293 -0.388 0.431 RESID 123 (F): -2.027 -0.031 ----- -1.182 -0.556 1.324 RESID 124 (E): -0.570 -0.407 ----- 1.128 -0.686 -0.053 RESID 125 (G): -0.164 ----- ----- 0.172 ----- 0.419 RESID 126 (F): -0.455 -0.182 ----- 3.364 -0.866 1.029 RESID 127 (Q): -1.629 0.130 ----- -0.398 0.581 -0.120 RESID 128 (A): -4.338 -0.491 ----- 1.380 2.652 -0.181 RESID 129 (I): -0.987 0.216 ----- 1.292 1.134 0.415 RESID 130 (F): -0.982 -0.251 ----- -0.616 1.574 0.792 RESID 131 (T): 2.501 0.306 ----- -0.661 -0.506 -1.100 RESID 132 (E): -4.285 -0.050 ----- -0.330 -1.257 -1.037 RESID 133 (P): ----- 0.035 ----- 0.568 0.179 ----- RESID 134 (D): 0.509 0.392 ----- -2.038 0.360 -0.015 RESID 135 (G): 1.494 ----- ----- -0.056 ----- 0.875 RESID 136 (E): -0.789 0.008 ----- 0.110 0.312 -0.165 RESID 137 (A): -2.975 0.409 ----- -1.510 1.958 0.868 RESID 138 (R): -0.532 0.667 ----- -0.281 3.204 -0.948 RESID 139 (S): -1.114 -0.049 ----- 1.549 0.879 0.587 RESID 140 (M): -4.319 0.393 ----- -2.234 -2.142 0.222 RESID 141 (L): 0.311 -0.037 ----- -0.866 -0.482 0.966 RESID 142 (L): -0.097 0.223 ----- -0.214 0.271 0.716 RESID 143 (L): 2.140 0.115 ----- 0.932 1.677 0.212 RESID 144 (N): -1.113 0.016 ----- 0.618 0.446 0.189 RESID 145 (L): 2.936 0.303 ----- -0.030 -1.563 0.477 RESID 146 (I): -0.694 -0.008 ----- 1.099 -2.334 0.234 RESID 147 (N): -1.866 -0.034 ----- -0.923 -0.722 0.341 RESID 148 (K): 0.900 0.006 ----- 0.115 -0.429 -0.142 RESID 149 (E): 1.434 0.336 ----- -0.610 1.083 -0.086 RESID 150 (I): 1.549 -0.150 ----- 0.044 -0.170 -0.183 RESID 151 (K): 1.696 0.649 ----- -0.496 -0.190 -0.140 RESID 152 (H): 1.423 0.010 ----- 0.205 2.299 0.623 RESID 153 (S): -2.655 0.666 ----- -2.093 -0.942 -0.105 RESID 154 (V): 3.369 -0.085 ----- 1.193 -0.318 0.663 RESID 155 (K): -1.070 -0.141 ----- 1.505 0.348 0.490 RESID 156 (N): 0.931 1.040 ----- -0.863 -1.518 -0.044 RESID 157 (T): -4.113 0.100 ----- -2.430 -0.409 -1.056 RESID 158 (E): -0.728 -0.224 ----- -1.667 -1.783 0.128 RESID 159 (F): -2.666 0.671 ----- 0.253 0.894 -0.242 RESID 160 (R): -2.829 0.137 ----- -0.390 -1.405 0.171 RESID 161 (K): -0.396 -0.045 ----- 1.954 1.012 0.495 DATA CS_STAT_INFO N RMS: 2.152 ppm Count: 57 Average Difference: 0.103 +/- 2.169 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 69 Average Difference: -0.148 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 64 Average Difference: 0.024 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 59 Average Difference: -0.147 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 57 Average Difference: -0.245 +/- 0.533 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.506 -0.146 RESID 98 (A): CA 52.640 52.640 51.512 1.128 RESID 98 (A): CB 19.420 19.420 20.622 -1.202 RESID 99 (M): HA 4.560 4.560 4.381 0.179 RESID 99 (M): CA 55.230 55.230 55.735 -0.505 RESID 99 (M): CB 33.160 33.160 32.666 0.494 RESID 100 (G): N 110.830 110.830 108.195 2.635 RESID 100 (G): CA 44.610 44.610 44.179 0.431 RESID 100 (G): H 8.390 8.390 7.808 0.582 RESID 101 (P): HA 4.410 4.410 4.690 -0.280 RESID 101 (P): CA 63.430 63.430 62.124 1.306 RESID 101 (P): CB 32.210 32.210 32.910 -0.700 RESID 102 (K): N 120.350 120.350 120.373 -0.023 RESID 102 (K): HA 4.320 4.320 4.058 0.262 RESID 102 (K): CA 56.260 56.260 58.160 -1.899 RESID 102 (K): CB 33.000 33.000 32.736 0.264 RESID 102 (K): H 8.420 8.420 8.473 -0.053 RESID 103 (D): N 120.730 120.730 115.342 5.388 RESID 103 (D): HA 4.590 4.590 4.714 -0.124 RESID 103 (D): CA 54.550 54.550 53.097 1.453 RESID 103 (D): CB 41.310 41.310 41.561 -0.251 RESID 103 (D): H 8.190 8.190 7.696 0.494 RESID 104 (I): N 120.470 120.470 118.012 2.458 RESID 104 (I): HA 4.170 4.170 3.892 0.278 RESID 104 (I): CA 60.950 60.950 62.934 -1.984 RESID 104 (I): CB 38.840 38.840 38.208 0.632 RESID 104 (I): H 7.970 7.970 8.074 -0.104 RESID 105 (V): N 124.660 124.660 119.370 5.290 RESID 105 (V): HA 4.090 4.090 4.123 -0.033 RESID 105 (V): CA 61.970 61.970 60.905 1.065 RESID 105 (V): CB 32.920 32.920 33.794 -0.874 RESID 105 (V): H 8.170 8.170 7.594 0.576 RESID 106 (D): N 126.470 126.470 125.335 1.135 RESID 106 (D): HA 4.870 4.870 4.659 0.211 RESID 106 (D): CA 52.030 52.030 52.092 -0.062 RESID 106 (D): CB 41.590 41.590 40.771 0.819 RESID 106 (D): H 8.480 8.480 8.514 -0.034 RESID 107 (P): HA 4.410 4.410 4.464 -0.054 RESID 107 (P): CA 63.780 63.780 62.438 1.341 RESID 107 (P): CB 32.180 32.180 30.272 1.908 RESID 108 (A): N 122.170 122.170 122.586 -0.416 RESID 108 (A): HA 4.320 4.320 4.224 0.096 RESID 108 (A): CA 52.370 52.370 53.234 -0.864 RESID 108 (A): CB 19.330 19.330 19.010 0.320 RESID 108 (A): H 8.410 8.410 7.517 0.893 RESID 109 (T): N 117.030 117.030 117.191 -0.161 RESID 109 (T): HA 4.270 4.270 4.398 -0.128 RESID 109 (T): CA 60.620 60.620 60.645 -0.025 RESID 109 (T): CB 70.150 70.150 68.556 1.593 RESID 109 (T): H 7.750 7.750 7.871 -0.121 RESID 110 (P): HA 4.450 4.450 4.004 0.446 RESID 110 (P): CA 62.100 62.100 62.452 -0.352 RESID 110 (P): CB 31.430 31.430 31.190 0.240 RESID 111 (Y): N 123.250 123.250 122.810 0.440 RESID 111 (Y): HA 4.770 4.770 4.649 0.121 RESID 111 (Y): CA 55.620 55.620 55.275 0.345 RESID 111 (Y): CB 39.240 39.240 37.855 1.385 RESID 111 (Y): H 9.110 9.110 8.240 0.870 RESID 112 (P): HA 4.130 4.130 4.364 -0.234 RESID 112 (P): CA 64.710 64.710 63.397 1.313 RESID 112 (P): CB 31.530 31.530 31.576 -0.046 RESID 113 (G): N 114.380 114.380 114.768 -0.388 RESID 113 (G): CA 44.930 44.930 44.978 -0.048 RESID 113 (G): H 9.260 9.260 8.489 0.771 RESID 114 (D): N 122.360 122.360 122.484 -0.124 RESID 114 (D): HA 4.710 4.710 4.795 -0.085 RESID 114 (D): CA 55.410 55.410 54.830 0.580 RESID 114 (D): CB 41.600 41.600 41.761 -0.161 RESID 114 (D): H 8.760 8.760 7.901 0.859 RESID 115 (K): N 120.640 120.640 119.517 1.123 RESID 115 (K): HA 4.990 4.990 4.965 0.025 RESID 115 (K): CA 56.370 56.370 56.031 0.339 RESID 115 (K): CB 33.540 33.540 33.979 -0.439 RESID 115 (K): H 8.490 8.490 8.694 -0.204 RESID 116 (V): N 116.490 116.490 116.208 0.282 RESID 116 (V): HA 5.240 5.240 4.760 0.480 RESID 116 (V): CA 58.300 58.300 59.271 -0.971 RESID 116 (V): CB 36.040 36.040 35.332 0.708 RESID 116 (V): H 9.170 9.170 8.862 0.308 RESID 117 (I): N 118.710 118.710 122.825 -4.115 RESID 117 (I): HA 5.130 5.130 5.100 0.030 RESID 117 (I): CA 57.800 57.800 58.210 -0.410 RESID 117 (I): CB 42.470 42.470 42.807 -0.337 RESID 117 (I): H 9.200 9.200 8.211 0.989 RESID 118 (I): N 128.230 128.230 127.295 0.935 RESID 118 (I): HA 4.620 4.620 4.479 0.141 RESID 118 (I): CA 62.150 62.150 59.598 2.552 RESID 118 (I): CB 37.210 37.210 36.780 0.430 RESID 118 (I): H 8.450 8.450 8.655 -0.205 RESID 119 (T): N 120.310 120.310 118.626 1.684 RESID 119 (T): HA 4.530 4.530 4.505 0.025 RESID 119 (T): CA 62.520 62.520 61.381 1.139 RESID 119 (T): CB 69.070 69.070 69.994 -0.924 RESID 119 (T): H 9.300 9.300 8.562 0.738 RESID 120 (E): N 119.290 119.290 119.816 -0.526 RESID 120 (E): HA 4.750 4.750 4.513 0.237 RESID 120 (E): CA 55.440 55.440 55.637 -0.197 RESID 120 (E): CB 34.540 34.540 33.493 1.047 RESID 120 (E): H 7.550 7.550 7.539 0.011 RESID 121 (G): N 107.370 107.370 107.858 -0.488 RESID 121 (G): CA 44.720 44.720 44.605 0.115 RESID 121 (G): H 8.720 8.720 8.268 0.452 RESID 122 (A): N 124.040 124.040 122.222 1.818 RESID 122 (A): HA 3.870 3.870 4.087 -0.217 RESID 122 (A): CA 54.750 54.750 53.616 1.134 RESID 122 (A): CB 18.390 18.390 18.763 -0.373 RESID 122 (A): H 8.710 8.710 8.322 0.388 RESID 123 (F): N 114.380 114.380 116.275 -1.895 RESID 123 (F): HA 4.470 4.470 4.635 -0.165 RESID 123 (F): CA 56.270 56.270 57.976 -1.706 RESID 123 (F): CB 37.990 37.990 38.784 -0.794 RESID 123 (F): H 9.010 9.010 7.760 1.250 RESID 124 (E): N 119.730 119.730 120.132 -0.402 RESID 124 (E): HA 3.440 3.440 3.798 -0.358 RESID 124 (E): CA 58.910 58.910 58.022 0.888 RESID 124 (E): CB 29.120 29.120 29.690 -0.570 RESID 124 (E): H 7.230 7.230 7.551 -0.321 RESID 125 (G): N 114.210 114.210 114.520 -0.310 RESID 125 (G): CA 45.120 45.120 44.894 0.226 RESID 125 (G): H 8.970 8.970 8.702 0.268 RESID 126 (F): N 120.870 120.870 120.554 0.316 RESID 126 (F): HA 4.620 4.620 4.819 -0.199 RESID 126 (F): CA 58.620 58.620 55.337 3.283 RESID 126 (F): CB 38.960 38.960 40.516 -1.556 RESID 126 (F): H 8.520 8.520 7.548 0.972 RESID 127 (Q): N 119.760 119.760 119.326 0.434 RESID 127 (Q): HA 5.190 5.190 5.484 -0.294 RESID 127 (Q): CA 55.020 55.020 54.691 0.328 RESID 127 (Q): CB 30.390 30.390 32.129 -1.739 RESID 127 (Q): H 8.680 8.680 8.743 -0.063 RESID 128 (A): N 123.160 123.160 122.923 0.237 RESID 128 (A): HA 5.010 5.010 5.175 -0.165 RESID 128 (A): CA 50.570 50.570 49.979 0.591 RESID 128 (A): CB 25.070 25.070 22.873 2.197 RESID 128 (A): H 8.970 8.970 9.028 -0.058 RESID 129 (I): N 118.580 118.580 118.394 0.186 RESID 129 (I): HA 4.890 4.890 4.851 0.039 RESID 129 (I): CA 58.850 58.850 57.483 1.367 RESID 129 (I): CB 40.780 40.780 40.075 0.705 RESID 129 (I): H 8.350 8.350 7.951 0.399 RESID 130 (F): N 127.460 127.460 127.060 0.400 RESID 130 (F): HA 4.310 4.310 4.522 -0.212 RESID 130 (F): CA 58.530 58.530 59.381 -0.851 RESID 130 (F): CB 39.280 39.280 37.728 1.552 RESID 130 (F): H 9.100 9.100 8.325 0.775 RESID 131 (T): N 120.740 120.740 117.947 2.793 RESID 131 (T): HA 4.510 4.510 4.187 0.323 RESID 131 (T): CA 63.180 63.180 64.275 -1.095 RESID 131 (T): CB 69.170 69.170 69.673 -0.503 RESID 131 (T): H 7.860 7.860 8.659 -0.799 RESID 132 (E): N 116.170 116.170 120.236 -4.066 RESID 132 (E): HA 4.570 4.570 4.626 -0.056 RESID 132 (E): CA 54.720 54.720 55.463 -0.743 RESID 132 (E): CB 29.420 29.420 31.077 -1.657 RESID 132 (E): H 6.760 6.760 7.655 -0.895 RESID 133 (P): HA 4.780 4.780 4.709 0.071 RESID 133 (P): CA 63.560 63.560 62.904 0.656 RESID 133 (P): CB 32.690 32.690 32.684 0.006 RESID 134 (D): N 123.840 123.840 123.965 -0.125 RESID 134 (D): HA 4.900 4.900 4.450 0.450 RESID 134 (D): CA 52.270 52.270 55.932 -3.662 RESID 134 (D): CB 41.480 41.480 41.346 0.134 RESID 134 (D): H 8.650 8.650 8.668 -0.018 RESID 135 (G): N 108.760 108.760 106.137 2.623 RESID 135 (G): CA 44.790 44.790 44.861 -0.071 RESID 135 (G): H 8.100 8.100 7.437 0.663 RESID 136 (E): N 117.700 117.700 118.519 -0.819 RESID 136 (E): HA 4.210 4.210 4.090 0.120 RESID 136 (E): CA 58.100 58.100 58.165 -0.065 RESID 136 (E): CB 30.390 30.390 30.034 0.356 RESID 136 (E): H 8.470 8.470 8.538 -0.068 RESID 137 (A): N 119.360 119.360 122.401 -3.041 RESID 137 (A): HA 4.680 4.680 4.286 0.394 RESID 137 (A): CA 52.070 52.070 53.243 -1.173 RESID 137 (A): CB 21.170 21.170 18.979 2.191 RESID 137 (A): H 8.730 8.730 7.904 0.826 RESID 138 (R): N 117.660 117.660 118.210 -0.550 RESID 138 (R): HA 5.110 5.110 4.505 0.605 RESID 138 (R): CA 55.070 55.070 56.031 -0.961 RESID 138 (R): CB 34.990 34.990 31.469 3.521 RESID 138 (R): H 7.050 7.050 8.093 -1.043 RESID 139 (S): N 115.710 115.710 117.105 -1.395 RESID 139 (S): HA 4.870 4.870 4.977 -0.107 RESID 139 (S): CA 59.150 59.150 57.623 1.527 RESID 139 (S): CB 67.990 67.990 67.678 0.312 RESID 139 (S): H 9.380 9.380 8.901 0.479 RESID 140 (M): N 120.590 120.590 122.734 -2.144 RESID 140 (M): HA 4.870 4.870 4.504 0.366 RESID 140 (M): CA 53.450 53.450 55.515 -2.065 RESID 140 (M): CB 30.700 30.700 33.062 -2.362 RESID 140 (M): H 9.140 9.140 8.679 0.461 RESID 141 (L): N 127.060 127.060 122.918 4.142 RESID 141 (L): HA 4.990 4.990 4.913 0.077 RESID 141 (L): CA 52.270 52.270 52.833 -0.563 RESID 141 (L): CB 44.210 44.210 45.104 -0.894 RESID 141 (L): H 8.930 8.930 8.341 0.589 RESID 142 (L): N 122.560 122.560 123.035 -0.475 RESID 142 (L): HA 4.900 4.900 4.554 0.346 RESID 142 (L): CA 53.650 53.650 53.941 -0.291 RESID 142 (L): CB 43.880 43.880 43.932 -0.052 RESID 142 (L): H 9.150 9.150 7.805 1.345 RESID 143 (L): N 129.210 129.210 125.439 3.771 RESID 143 (L): HA 4.550 4.550 4.556 -0.006 RESID 143 (L): CA 55.150 55.150 53.462 1.688 RESID 143 (L): CB 44.330 44.330 42.105 2.225 RESID 143 (L): H 9.250 9.250 8.213 1.037 RESID 144 (N): N 120.920 120.920 122.542 -1.622 RESID 144 (N): HA 4.990 4.990 4.909 0.081 RESID 144 (N): CA 52.910 52.910 53.018 -0.108 RESID 144 (N): CB 39.020 39.020 38.972 0.048 RESID 144 (N): H 8.750 8.750 8.578 0.172 RESID 145 (L): N 125.560 125.560 123.727 1.833 RESID 145 (L): HA 4.660 4.660 4.539 0.121 RESID 145 (L): CA 53.700 53.700 52.855 0.845 RESID 145 (L): CB 42.100 42.100 44.001 -1.901 RESID 145 (L): H 8.360 8.360 7.894 0.466 RESID 146 (I): N 119.420 119.420 120.622 -1.202 RESID 146 (I): HA 3.630 3.630 3.657 -0.027 RESID 146 (I): CA 64.560 64.560 63.736 0.824 RESID 146 (I): CB 35.570 35.570 38.078 -2.508 RESID 146 (I): H 8.620 8.620 8.410 0.210 RESID 147 (N): N 116.700 116.700 119.119 -2.419 RESID 147 (N): HA 4.620 4.620 4.589 0.031 RESID 147 (N): CA 53.700 53.700 54.469 -0.769 RESID 147 (N): CB 38.310 38.310 38.366 -0.056 RESID 147 (N): H 8.590 8.590 8.366 0.224 RESID 148 (K): N 117.610 117.610 116.948 0.662 RESID 148 (K): HA 4.510 4.510 4.419 0.091 RESID 148 (K): CA 55.480 55.480 55.712 -0.232 RESID 148 (K): CB 34.730 34.730 34.111 0.619 RESID 148 (K): H 7.490 7.490 7.282 0.208 RESID 149 (E): N 121.920 121.920 121.653 0.267 RESID 149 (E): HA 5.070 5.070 4.407 0.663 RESID 149 (E): CA 55.350 55.350 56.608 -1.258 RESID 149 (E): CB 31.640 31.640 30.111 1.528 RESID 149 (E): H 8.370 8.370 8.464 -0.094 RESID 150 (I): N 121.390 121.390 119.771 1.619 RESID 150 (I): HA 4.510 4.510 4.681 -0.171 RESID 150 (I): CA 59.350 59.350 59.369 -0.019 RESID 150 (I): CB 41.700 41.700 41.448 0.252 RESID 150 (I): H 8.620 8.620 8.471 0.149 RESID 151 (K): N 125.050 125.050 121.064 3.986 RESID 151 (K): HA 5.160 5.160 4.605 0.555 RESID 151 (K): CA 55.180 55.180 55.291 -0.111 RESID 151 (K): CB 33.670 33.670 34.522 -0.852 RESID 151 (K): H 8.340 8.340 8.283 0.057 RESID 152 (H): N 125.550 125.550 124.144 1.406 RESID 152 (H): HA 4.730 4.730 4.835 -0.105 RESID 152 (H): CA 55.490 55.490 54.976 0.514 RESID 152 (H): CB 35.670 35.670 34.013 1.657 RESID 152 (H): H 9.100 9.100 8.750 0.350 RESID 153 (S): N 119.920 119.920 118.826 1.094 RESID 153 (S): HA 5.060 5.060 4.572 0.488 RESID 153 (S): CA 57.050 57.050 58.028 -0.978 RESID 153 (S): CB 62.510 62.510 63.889 -1.379 RESID 153 (S): H 8.100 8.100 7.697 0.403 RESID 154 (V): N 129.400 129.400 122.309 7.091 RESID 154 (V): HA 4.560 4.560 4.463 0.097 RESID 154 (V): CA 60.640 60.640 59.913 0.727 RESID 154 (V): CB 35.610 35.610 35.758 -0.148 RESID 154 (V): H 9.290 9.290 9.025 0.265 RESID 155 (K): N 124.780 124.780 122.791 1.989 RESID 155 (K): HA 4.380 4.380 4.702 -0.322 RESID 155 (K): CA 58.280 58.280 55.885 2.395 RESID 155 (K): CB 33.620 33.620 33.384 0.236 RESID 155 (K): H 8.780 8.780 8.289 0.491 RESID 156 (N): N 122.160 122.160 122.801 -0.641 RESID 156 (N): HA 4.550 4.550 3.223 1.327 RESID 156 (N): CA 55.300 55.300 56.334 -1.034 RESID 156 (N): CB 36.920 36.920 38.106 -1.186 RESID 156 (N): H 8.480 8.480 8.688 -0.208 RESID 157 (T): N 104.530 104.530 108.215 -3.685 RESID 157 (T): HA 4.190 4.190 4.021 0.169 RESID 157 (T): CA 62.070 62.070 63.602 -1.532 RESID 157 (T): CB 68.360 68.360 68.421 -0.061 RESID 157 (T): H 7.060 7.060 8.142 -1.082 RESID 158 (E): N 119.560 119.560 119.646 -0.086 RESID 158 (E): HA 4.320 4.320 4.595 -0.275 RESID 158 (E): CA 56.260 56.260 58.356 -2.096 RESID 158 (E): CB 29.100 29.100 31.065 -1.965 RESID 158 (E): H 7.990 7.990 8.244 -0.254 RESID 159 (F): N 111.580 111.580 114.280 -2.700 RESID 159 (F): HA 5.660 5.660 5.071 0.589 RESID 159 (F): CA 56.060 56.060 55.542 0.518 RESID 159 (F): CB 42.290 42.290 41.615 0.675 RESID 159 (F): H 7.070 7.070 7.338 -0.268 RESID 160 (R): N 116.430 116.430 119.953 -3.523 RESID 160 (R): HA 4.740 4.740 4.616 0.124 RESID 160 (R): CA 53.860 53.860 54.558 -0.698 RESID 160 (R): CB 33.740 33.740 34.874 -1.134 RESID 160 (R): H 8.950 8.950 8.393 0.557 RESID 161 (K): N 123.140 123.140 124.425 -1.285 RESID 161 (K): HA 4.380 4.380 4.428 -0.048 RESID 161 (K): CA 58.220 58.220 56.739 1.481 RESID 161 (K): CB 33.830 33.830 33.072 0.759 RESID 161 (K): H 8.990 8.990 8.563 0.427 N HA C CA CB H RESID 99 (M): ----- 0.179 ----- -0.505 0.494 ----- RESID 100 (G): 2.635 ----- ----- 0.431 ----- 0.582 RESID 101 (P): ----- -0.280 ----- 1.306 -0.700 ----- RESID 102 (K): -0.023 0.262 ----- -1.899 0.264 -0.053 RESID 103 (D): 5.388 -0.124 ----- 1.453 -0.251 0.494 RESID 104 (I): 2.458 0.278 ----- -1.984 0.632 -0.104 RESID 105 (V): 5.290 -0.033 ----- 1.065 -0.874 0.576 RESID 106 (D): 1.135 0.211 ----- -0.062 0.819 -0.034 RESID 107 (P): ----- -0.054 ----- 1.341 1.908 ----- RESID 108 (A): -0.416 0.096 ----- -0.864 0.320 0.893 RESID 109 (T): -0.161 -0.128 ----- -0.025 1.593 -0.121 RESID 110 (P): ----- 0.446 ----- -0.352 0.240 ----- RESID 111 (Y): 0.440 0.121 ----- 0.345 1.385 0.870 RESID 112 (P): ----- -0.234 ----- 1.313 -0.046 ----- RESID 113 (G): -0.388 ----- ----- -0.048 ----- 0.771 RESID 114 (D): -0.124 -0.085 ----- 0.580 -0.161 0.859 RESID 115 (K): 1.123 0.025 ----- 0.339 -0.439 -0.204 RESID 116 (V): 0.282 0.480 ----- -0.971 0.708 0.308 RESID 117 (I): -4.115 0.030 ----- -0.410 -0.337 0.989 RESID 118 (I): 0.935 0.141 ----- 2.552 0.430 -0.205 RESID 119 (T): 1.684 0.025 ----- 1.139 -0.924 0.738 RESID 120 (E): -0.526 0.237 ----- -0.197 1.047 0.011 RESID 121 (G): -0.488 ----- ----- 0.115 ----- 0.452 RESID 122 (A): 1.818 -0.217 ----- 1.134 -0.373 0.388 RESID 123 (F): -1.895 -0.165 ----- -1.706 -0.794 1.250 RESID 124 (E): -0.402 -0.358 ----- 0.888 -0.570 -0.321 RESID 125 (G): -0.310 ----- ----- 0.226 ----- 0.268 RESID 126 (F): 0.316 -0.199 ----- 3.283 -1.556 0.972 RESID 127 (Q): 0.434 -0.294 ----- 0.328 -1.739 -0.063 RESID 128 (A): 0.237 -0.165 ----- 0.591 2.197 -0.058 RESID 129 (I): 0.186 0.039 ----- 1.367 0.705 0.399 RESID 130 (F): 0.400 -0.212 ----- -0.851 1.552 0.775 RESID 131 (T): 2.793 0.323 ----- -1.095 -0.503 -0.799 RESID 132 (E): -4.066 -0.056 ----- -0.743 -1.657 -0.895 RESID 133 (P): ----- 0.071 ----- 0.656 0.006 ----- RESID 134 (D): -0.125 0.450 ----- -3.662 0.134 -0.018 RESID 135 (G): 2.623 ----- ----- -0.071 ----- 0.663 RESID 136 (E): -0.819 0.120 ----- -0.065 0.356 -0.068 RESID 137 (A): -3.041 0.394 ----- -1.173 2.191 0.826 RESID 138 (R): -0.550 0.605 ----- -0.961 3.521 -1.043 RESID 139 (S): -1.395 -0.107 ----- 1.527 0.312 0.479 RESID 140 (M): -2.144 0.366 ----- -2.065 -2.362 0.461 RESID 141 (L): 4.142 0.077 ----- -0.563 -0.894 0.589 RESID 142 (L): -0.475 0.346 ----- -0.291 -0.052 1.345 RESID 143 (L): 3.771 -0.006 ----- 1.688 2.225 1.037 RESID 144 (N): -1.622 0.081 ----- -0.108 0.048 0.172 RESID 145 (L): 1.833 0.121 ----- 0.845 -1.901 0.466 RESID 146 (I): -1.202 -0.027 ----- 0.824 -2.508 0.210 RESID 147 (N): -2.419 0.031 ----- -0.769 -0.056 0.224 RESID 148 (K): 0.662 0.091 ----- -0.232 0.619 0.208 RESID 149 (E): 0.267 0.663 ----- -1.258 1.528 -0.094 RESID 150 (I): 1.619 -0.171 ----- -0.019 0.252 0.149 RESID 151 (K): 3.986 0.555 ----- -0.111 -0.852 0.057 RESID 152 (H): 1.406 -0.105 ----- 0.514 1.657 0.350 RESID 153 (S): 1.094 0.488 ----- -0.978 -1.379 0.403 RESID 154 (V): 7.091 0.097 ----- 0.727 -0.148 0.265 RESID 155 (K): 1.989 -0.322 ----- 2.395 0.236 0.491 RESID 156 (N): -0.641 1.327 ----- -1.034 -1.186 -0.208 RESID 157 (T): -3.685 0.169 ----- -1.532 -0.061 -1.082 RESID 158 (E): -0.086 -0.275 ----- -2.096 -1.965 -0.254 RESID 159 (F): -2.700 0.589 ----- 0.518 0.675 -0.268 RESID 160 (R): -3.523 0.124 ----- -0.698 -1.134 0.557 RESID 161 (K): -1.285 -0.048 ----- 1.481 0.759 0.427 DATA CS_STAT_INFO N RMS: 2.320 ppm Count: 57 Average Difference: -0.341 +/- 2.315 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 69 Average Difference: -0.124 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 64 Average Difference: -0.042 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 59 Average Difference: -0.037 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 57 Average Difference: -0.265 +/- 0.527 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.137 0.223 RESID 98 (A): CA 52.640 52.640 53.952 -1.312 RESID 98 (A): CB 19.420 19.420 19.083 0.337 RESID 99 (M): HA 4.560 4.560 4.252 0.308 RESID 99 (M): CA 55.230 55.230 56.561 -1.331 RESID 99 (M): CB 33.160 33.160 32.699 0.461 RESID 100 (G): N 110.830 110.830 105.574 5.256 RESID 100 (G): CA 44.610 44.610 43.807 0.803 RESID 100 (G): H 8.390 8.390 7.456 0.934 RESID 101 (P): HA 4.410 4.410 4.593 -0.183 RESID 101 (P): CA 63.430 63.430 62.645 0.785 RESID 101 (P): CB 32.210 32.210 32.682 -0.472 RESID 102 (K): N 120.350 120.350 122.259 -1.909 RESID 102 (K): HA 4.320 4.320 4.536 -0.216 RESID 102 (K): CA 56.260 56.260 55.560 0.700 RESID 102 (K): CB 33.000 33.000 34.120 -1.120 RESID 102 (K): H 8.420 8.420 8.286 0.134 RESID 103 (D): N 120.730 120.730 122.123 -1.393 RESID 103 (D): HA 4.590 4.590 4.635 -0.045 RESID 103 (D): CA 54.550 54.550 53.909 0.641 RESID 103 (D): CB 41.310 41.310 41.485 -0.175 RESID 103 (D): H 8.190 8.190 8.444 -0.254 RESID 104 (I): N 120.470 120.470 120.296 0.174 RESID 104 (I): HA 4.170 4.170 4.392 -0.222 RESID 104 (I): CA 60.950 60.950 60.757 0.193 RESID 104 (I): CB 38.840 38.840 40.151 -1.311 RESID 104 (I): H 7.970 7.970 8.018 -0.048 RESID 105 (V): N 124.660 124.660 124.354 0.306 RESID 105 (V): HA 4.090 4.090 4.250 -0.160 RESID 105 (V): CA 61.970 61.970 61.730 0.240 RESID 105 (V): CB 32.920 32.920 33.135 -0.215 RESID 105 (V): H 8.170 8.170 8.254 -0.084 RESID 106 (D): N 126.470 126.470 128.488 -2.018 RESID 106 (D): HA 4.870 4.870 4.774 0.096 RESID 106 (D): CA 52.030 52.030 52.932 -0.902 RESID 106 (D): CB 41.590 41.590 41.132 0.458 RESID 106 (D): H 8.480 8.480 8.686 -0.206 RESID 107 (P): HA 4.410 4.410 4.485 -0.075 RESID 107 (P): CA 63.780 63.780 62.539 1.241 RESID 107 (P): CB 32.180 32.180 30.140 2.040 RESID 108 (A): N 122.170 122.170 121.934 0.236 RESID 108 (A): HA 4.320 4.320 4.310 0.010 RESID 108 (A): CA 52.370 52.370 52.804 -0.434 RESID 108 (A): CB 19.330 19.330 19.287 0.043 RESID 108 (A): H 8.410 8.410 8.240 0.170 RESID 109 (T): N 117.030 117.030 117.530 -0.500 RESID 109 (T): HA 4.270 4.270 4.369 -0.099 RESID 109 (T): CA 60.620 60.620 61.430 -0.810 RESID 109 (T): CB 70.150 70.150 68.933 1.218 RESID 109 (T): H 7.750 7.750 8.061 -0.311 RESID 110 (P): HA 4.450 4.450 4.478 -0.028 RESID 110 (P): CA 62.100 62.100 62.762 -0.662 RESID 110 (P): CB 31.430 31.430 32.185 -0.755 RESID 111 (Y): N 123.250 123.250 122.783 0.467 RESID 111 (Y): HA 4.770 4.770 4.509 0.261 RESID 111 (Y): CA 55.620 55.620 56.225 -0.605 RESID 111 (Y): CB 39.240 39.240 37.960 1.280 RESID 111 (Y): H 9.110 9.110 8.667 0.443 RESID 112 (P): HA 4.130 4.130 4.373 -0.243 RESID 112 (P): CA 64.710 64.710 63.717 0.993 RESID 112 (P): CB 31.530 31.530 31.694 -0.164 RESID 113 (G): N 114.380 114.380 113.772 0.608 RESID 113 (G): CA 44.930 44.930 45.058 -0.128 RESID 113 (G): H 9.260 9.260 8.564 0.696 RESID 114 (D): N 122.360 122.360 122.151 0.209 RESID 114 (D): HA 4.710 4.710 4.803 -0.093 RESID 114 (D): CA 55.410 55.410 54.435 0.975 RESID 114 (D): CB 41.600 41.600 41.760 -0.160 RESID 114 (D): H 8.760 8.760 7.799 0.961 RESID 115 (K): N 120.640 120.640 119.990 0.650 RESID 115 (K): HA 4.990 4.990 4.325 0.665 RESID 115 (K): CA 56.370 56.370 56.988 -0.618 RESID 115 (K): CB 33.540 33.540 32.900 0.640 RESID 115 (K): H 8.490 8.490 8.365 0.125 RESID 116 (V): N 116.490 116.490 117.816 -1.326 RESID 116 (V): HA 5.240 5.240 4.530 0.710 RESID 116 (V): CA 58.300 58.300 59.835 -1.535 RESID 116 (V): CB 36.040 36.040 35.075 0.965 RESID 116 (V): H 9.170 9.170 8.824 0.346 RESID 117 (I): N 118.710 118.710 122.671 -3.961 RESID 117 (I): HA 5.130 5.130 5.022 0.108 RESID 117 (I): CA 57.800 57.800 58.183 -0.383 RESID 117 (I): CB 42.470 42.470 42.923 -0.453 RESID 117 (I): H 9.200 9.200 8.112 1.088 RESID 118 (I): N 128.230 128.230 126.435 1.795 RESID 118 (I): HA 4.620 4.620 4.518 0.102 RESID 118 (I): CA 62.150 62.150 59.883 2.267 RESID 118 (I): CB 37.210 37.210 37.435 -0.225 RESID 118 (I): H 8.450 8.450 8.258 0.192 RESID 119 (T): N 120.310 120.310 117.950 2.360 RESID 119 (T): HA 4.530 4.530 4.543 -0.013 RESID 119 (T): CA 62.520 62.520 61.578 0.943 RESID 119 (T): CB 69.070 69.070 70.115 -1.044 RESID 119 (T): H 9.300 9.300 8.747 0.553 RESID 120 (E): N 119.290 119.290 120.663 -1.373 RESID 120 (E): HA 4.750 4.750 4.600 0.150 RESID 120 (E): CA 55.440 55.440 55.562 -0.122 RESID 120 (E): CB 34.540 34.540 32.394 2.146 RESID 120 (E): H 7.550 7.550 7.634 -0.084 RESID 121 (G): N 107.370 107.370 109.958 -2.588 RESID 121 (G): CA 44.720 44.720 44.647 0.074 RESID 121 (G): H 8.720 8.720 8.122 0.598 RESID 122 (A): N 124.040 124.040 122.637 1.403 RESID 122 (A): HA 3.870 3.870 4.177 -0.307 RESID 122 (A): CA 54.750 54.750 53.805 0.945 RESID 122 (A): CB 18.390 18.390 18.643 -0.253 RESID 122 (A): H 8.710 8.710 8.378 0.332 RESID 123 (F): N 114.380 114.380 117.298 -2.918 RESID 123 (F): HA 4.470 4.470 4.251 0.219 RESID 123 (F): CA 56.270 56.270 57.035 -0.765 RESID 123 (F): CB 37.990 37.990 38.457 -0.467 RESID 123 (F): H 9.010 9.010 7.728 1.282 RESID 124 (E): N 119.730 119.730 120.539 -0.809 RESID 124 (E): HA 3.440 3.440 4.057 -0.617 RESID 124 (E): CA 58.910 58.910 58.228 0.682 RESID 124 (E): CB 29.120 29.120 29.854 -0.734 RESID 124 (E): H 7.230 7.230 7.633 -0.403 RESID 125 (G): N 114.210 114.210 114.434 -0.224 RESID 125 (G): CA 45.120 45.120 45.012 0.108 RESID 125 (G): H 8.970 8.970 8.694 0.276 RESID 126 (F): N 120.870 120.870 121.116 -0.246 RESID 126 (F): HA 4.620 4.620 4.739 -0.119 RESID 126 (F): CA 58.620 58.620 57.557 1.063 RESID 126 (F): CB 38.960 38.960 40.761 -1.802 RESID 126 (F): H 8.520 8.520 7.914 0.606 RESID 127 (Q): N 119.760 119.760 121.840 -2.080 RESID 127 (Q): HA 5.190 5.190 5.152 0.038 RESID 127 (Q): CA 55.020 55.020 55.199 -0.179 RESID 127 (Q): CB 30.390 30.390 30.292 0.098 RESID 127 (Q): H 8.680 8.680 8.742 -0.061 RESID 128 (A): N 123.160 123.160 126.925 -3.765 RESID 128 (A): HA 5.010 5.010 5.518 -0.508 RESID 128 (A): CA 50.570 50.570 49.251 1.319 RESID 128 (A): CB 25.070 25.070 22.894 2.176 RESID 128 (A): H 8.970 8.970 8.941 0.029 RESID 129 (I): N 118.580 118.580 118.425 0.155 RESID 129 (I): HA 4.890 4.890 4.739 0.151 RESID 129 (I): CA 58.850 58.850 57.541 1.309 RESID 129 (I): CB 40.780 40.780 40.256 0.524 RESID 129 (I): H 8.350 8.350 7.835 0.515 RESID 130 (F): N 127.460 127.460 127.274 0.186 RESID 130 (F): HA 4.310 4.310 4.617 -0.307 RESID 130 (F): CA 58.530 58.530 59.177 -0.647 RESID 130 (F): CB 39.280 39.280 37.737 1.543 RESID 130 (F): H 9.100 9.100 8.290 0.810 RESID 131 (T): N 120.740 120.740 117.080 3.660 RESID 131 (T): HA 4.510 4.510 4.204 0.306 RESID 131 (T): CA 63.180 63.180 63.781 -0.601 RESID 131 (T): CB 69.170 69.170 69.702 -0.532 RESID 131 (T): H 7.860 7.860 8.890 -1.030 RESID 132 (E): N 116.170 116.170 119.925 -3.755 RESID 132 (E): HA 4.570 4.570 4.549 0.021 RESID 132 (E): CA 54.720 54.720 55.759 -1.039 RESID 132 (E): CB 29.420 29.420 31.370 -1.950 RESID 132 (E): H 6.760 6.760 7.678 -0.918 RESID 133 (P): HA 4.780 4.780 4.689 0.091 RESID 133 (P): CA 63.560 63.560 62.741 0.819 RESID 133 (P): CB 32.690 32.690 32.477 0.213 RESID 134 (D): N 123.840 123.840 122.673 1.167 RESID 134 (D): HA 4.900 4.900 4.413 0.487 RESID 134 (D): CA 52.270 52.270 54.727 -2.457 RESID 134 (D): CB 41.480 41.480 41.355 0.125 RESID 134 (D): H 8.650 8.650 8.522 0.128 RESID 135 (G): N 108.760 108.760 107.714 1.046 RESID 135 (G): CA 44.790 44.790 45.073 -0.283 RESID 135 (G): H 8.100 8.100 7.385 0.715 RESID 136 (E): N 117.700 117.700 119.013 -1.313 RESID 136 (E): HA 4.210 4.210 4.038 0.172 RESID 136 (E): CA 58.100 58.100 58.417 -0.317 RESID 136 (E): CB 30.390 30.390 29.837 0.553 RESID 136 (E): H 8.470 8.470 8.618 -0.148 RESID 137 (A): N 119.360 119.360 121.644 -2.284 RESID 137 (A): HA 4.680 4.680 4.182 0.498 RESID 137 (A): CA 52.070 52.070 53.903 -1.833 RESID 137 (A): CB 21.170 21.170 19.080 2.090 RESID 137 (A): H 8.730 8.730 7.869 0.861 RESID 138 (R): N 117.660 117.660 117.159 0.501 RESID 138 (R): HA 5.110 5.110 4.701 0.409 RESID 138 (R): CA 55.070 55.070 55.228 -0.159 RESID 138 (R): CB 34.990 34.990 33.474 1.516 RESID 138 (R): H 7.050 7.050 8.111 -1.061 RESID 139 (S): N 115.710 115.710 115.183 0.527 RESID 139 (S): HA 4.870 4.870 4.921 -0.051 RESID 139 (S): CA 59.150 59.150 57.352 1.798 RESID 139 (S): CB 67.990 67.990 67.068 0.922 RESID 139 (S): H 9.380 9.380 9.068 0.312 RESID 140 (M): N 120.590 120.590 123.441 -2.851 RESID 140 (M): HA 4.870 4.870 4.507 0.363 RESID 140 (M): CA 53.450 53.450 54.621 -1.171 RESID 140 (M): CB 30.700 30.700 33.458 -2.758 RESID 140 (M): H 9.140 9.140 8.821 0.319 RESID 141 (L): N 127.060 127.060 126.785 0.275 RESID 141 (L): HA 4.990 4.990 4.830 0.160 RESID 141 (L): CA 52.270 52.270 53.330 -1.060 RESID 141 (L): CB 44.210 44.210 44.767 -0.557 RESID 141 (L): H 8.930 8.930 8.076 0.854 RESID 142 (L): N 122.560 122.560 123.540 -0.980 RESID 142 (L): HA 4.900 4.900 4.672 0.228 RESID 142 (L): CA 53.650 53.650 53.821 -0.171 RESID 142 (L): CB 43.880 43.880 44.098 -0.218 RESID 142 (L): H 9.150 9.150 7.926 1.224 RESID 143 (L): N 129.210 129.210 126.995 2.215 RESID 143 (L): HA 4.550 4.550 4.473 0.077 RESID 143 (L): CA 55.150 55.150 54.264 0.886 RESID 143 (L): CB 44.330 44.330 42.725 1.605 RESID 143 (L): H 9.250 9.250 8.219 1.031 RESID 144 (N): N 120.920 120.920 121.862 -0.942 RESID 144 (N): HA 4.990 4.990 5.118 -0.128 RESID 144 (N): CA 52.910 52.910 52.287 0.623 RESID 144 (N): CB 39.020 39.020 39.429 -0.409 RESID 144 (N): H 8.750 8.750 8.482 0.268 RESID 145 (L): N 125.560 125.560 122.983 2.577 RESID 145 (L): HA 4.660 4.660 4.932 -0.272 RESID 145 (L): CA 53.700 53.700 53.790 -0.090 RESID 145 (L): CB 42.100 42.100 44.506 -2.406 RESID 145 (L): H 8.360 8.360 7.973 0.387 RESID 146 (I): N 119.420 119.420 121.220 -1.800 RESID 146 (I): HA 3.630 3.630 3.698 -0.068 RESID 146 (I): CA 64.560 64.560 63.622 0.938 RESID 146 (I): CB 35.570 35.570 38.086 -2.516 RESID 146 (I): H 8.620 8.620 8.652 -0.032 RESID 147 (N): N 116.700 116.700 119.161 -2.461 RESID 147 (N): HA 4.620 4.620 4.619 0.001 RESID 147 (N): CA 53.700 53.700 54.755 -1.055 RESID 147 (N): CB 38.310 38.310 38.995 -0.685 RESID 147 (N): H 8.590 8.590 8.245 0.345 RESID 148 (K): N 117.610 117.610 117.454 0.156 RESID 148 (K): HA 4.510 4.510 4.460 0.050 RESID 148 (K): CA 55.480 55.480 55.826 -0.346 RESID 148 (K): CB 34.730 34.730 34.232 0.498 RESID 148 (K): H 7.490 7.490 7.693 -0.203 RESID 149 (E): N 121.920 121.920 122.085 -0.165 RESID 149 (E): HA 5.070 5.070 4.696 0.374 RESID 149 (E): CA 55.350 55.350 56.299 -0.949 RESID 149 (E): CB 31.640 31.640 30.604 1.036 RESID 149 (E): H 8.370 8.370 8.480 -0.110 RESID 150 (I): N 121.390 121.390 118.307 3.083 RESID 150 (I): HA 4.510 4.510 4.668 -0.158 RESID 150 (I): CA 59.350 59.350 59.512 -0.162 RESID 150 (I): CB 41.700 41.700 41.480 0.220 RESID 150 (I): H 8.620 8.620 8.467 0.153 RESID 151 (K): N 125.050 125.050 122.385 2.665 RESID 151 (K): HA 5.160 5.160 4.582 0.578 RESID 151 (K): CA 55.180 55.180 55.239 -0.058 RESID 151 (K): CB 33.670 33.670 34.343 -0.673 RESID 151 (K): H 8.340 8.340 8.396 -0.056 RESID 152 (H): N 125.550 125.550 124.305 1.245 RESID 152 (H): HA 4.730 4.730 4.744 -0.014 RESID 152 (H): CA 55.490 55.490 55.545 -0.055 RESID 152 (H): CB 35.670 35.670 33.642 2.028 RESID 152 (H): H 9.100 9.100 8.434 0.666 RESID 153 (S): N 119.920 119.920 118.740 1.180 RESID 153 (S): HA 5.060 5.060 4.479 0.581 RESID 153 (S): CA 57.050 57.050 58.639 -1.589 RESID 153 (S): CB 62.510 62.510 63.707 -1.197 RESID 153 (S): H 8.100 8.100 7.712 0.388 RESID 154 (V): N 129.400 129.400 123.221 6.179 RESID 154 (V): HA 4.560 4.560 4.658 -0.098 RESID 154 (V): CA 60.640 60.640 60.583 0.057 RESID 154 (V): CB 35.610 35.610 35.865 -0.255 RESID 154 (V): H 9.290 9.290 9.100 0.190 RESID 155 (K): N 124.780 124.780 123.895 0.885 RESID 155 (K): HA 4.380 4.380 4.685 -0.305 RESID 155 (K): CA 58.280 58.280 56.174 2.106 RESID 155 (K): CB 33.620 33.620 33.371 0.249 RESID 155 (K): H 8.780 8.780 9.466 -0.686 RESID 156 (N): N 122.160 122.160 122.123 0.037 RESID 156 (N): HA 4.550 4.550 3.325 1.225 RESID 156 (N): CA 55.300 55.300 56.066 -0.766 RESID 156 (N): CB 36.920 36.920 38.582 -1.662 RESID 156 (N): H 8.480 8.480 8.406 0.074 RESID 157 (T): N 104.530 104.530 107.857 -3.327 RESID 157 (T): HA 4.190 4.190 4.066 0.124 RESID 157 (T): CA 62.070 62.070 64.428 -2.358 RESID 157 (T): CB 68.360 68.360 69.185 -0.825 RESID 157 (T): H 7.060 7.060 8.116 -1.056 RESID 158 (E): N 119.560 119.560 120.209 -0.649 RESID 158 (E): HA 4.320 4.320 4.302 0.018 RESID 158 (E): CA 56.260 56.260 57.395 -1.135 RESID 158 (E): CB 29.100 29.100 30.416 -1.316 RESID 158 (E): H 7.990 7.990 8.165 -0.175 RESID 159 (F): N 111.580 111.580 116.075 -4.495 RESID 159 (F): HA 5.660 5.660 5.160 0.500 RESID 159 (F): CA 56.060 56.060 55.856 0.204 RESID 159 (F): CB 42.290 42.290 42.428 -0.138 RESID 159 (F): H 7.070 7.070 7.477 -0.407 RESID 160 (R): N 116.430 116.430 122.123 -5.693 RESID 160 (R): HA 4.740 4.740 4.648 0.092 RESID 160 (R): CA 53.860 53.860 54.032 -0.172 RESID 160 (R): CB 33.740 33.740 34.641 -0.901 RESID 160 (R): H 8.950 8.950 8.297 0.653 RESID 161 (K): N 123.140 123.140 125.449 -2.309 RESID 161 (K): HA 4.380 4.380 4.509 -0.129 RESID 161 (K): CA 58.220 58.220 56.376 1.845 RESID 161 (K): CB 33.830 33.830 32.416 1.415 RESID 161 (K): H 8.990 8.990 8.545 0.445 N HA C CA CB H RESID 99 (M): ----- 0.308 ----- -1.331 0.461 ----- RESID 100 (G): 5.256 ----- ----- 0.803 ----- 0.934 RESID 101 (P): ----- -0.183 ----- 0.785 -0.472 ----- RESID 102 (K): -1.909 -0.216 ----- 0.700 -1.120 0.134 RESID 103 (D): -1.393 -0.045 ----- 0.641 -0.175 -0.254 RESID 104 (I): 0.174 -0.222 ----- 0.193 -1.311 -0.048 RESID 105 (V): 0.306 -0.160 ----- 0.240 -0.215 -0.084 RESID 106 (D): -2.018 0.096 ----- -0.902 0.458 -0.206 RESID 107 (P): ----- -0.075 ----- 1.241 2.040 ----- RESID 108 (A): 0.236 0.010 ----- -0.434 0.043 0.170 RESID 109 (T): -0.500 -0.099 ----- -0.810 1.218 -0.311 RESID 110 (P): ----- -0.028 ----- -0.662 -0.755 ----- RESID 111 (Y): 0.467 0.261 ----- -0.605 1.280 0.443 RESID 112 (P): ----- -0.243 ----- 0.993 -0.164 ----- RESID 113 (G): 0.608 ----- ----- -0.128 ----- 0.696 RESID 114 (D): 0.209 -0.093 ----- 0.975 -0.160 0.961 RESID 115 (K): 0.650 0.665 ----- -0.618 0.640 0.125 RESID 116 (V): -1.326 0.710 ----- -1.535 0.965 0.346 RESID 117 (I): -3.961 0.108 ----- -0.383 -0.453 1.088 RESID 118 (I): 1.795 0.102 ----- 2.267 -0.225 0.192 RESID 119 (T): 2.360 -0.013 ----- 0.943 -1.044 0.553 RESID 120 (E): -1.373 0.150 ----- -0.122 2.146 -0.084 RESID 121 (G): -2.588 ----- ----- 0.074 ----- 0.598 RESID 122 (A): 1.403 -0.307 ----- 0.945 -0.253 0.332 RESID 123 (F): -2.918 0.219 ----- -0.765 -0.467 1.282 RESID 124 (E): -0.809 -0.617 ----- 0.682 -0.734 -0.403 RESID 125 (G): -0.224 ----- ----- 0.108 ----- 0.276 RESID 126 (F): -0.246 -0.119 ----- 1.063 -1.802 0.606 RESID 127 (Q): -2.080 0.038 ----- -0.179 0.098 -0.061 RESID 128 (A): -3.765 -0.508 ----- 1.319 2.176 0.029 RESID 129 (I): 0.155 0.151 ----- 1.309 0.524 0.515 RESID 130 (F): 0.186 -0.307 ----- -0.647 1.543 0.810 RESID 131 (T): 3.660 0.306 ----- -0.601 -0.532 -1.030 RESID 132 (E): -3.755 0.021 ----- -1.039 -1.950 -0.918 RESID 133 (P): ----- 0.091 ----- 0.819 0.213 ----- RESID 134 (D): 1.167 0.487 ----- -2.457 0.125 0.128 RESID 135 (G): 1.046 ----- ----- -0.283 ----- 0.715 RESID 136 (E): -1.313 0.172 ----- -0.317 0.553 -0.148 RESID 137 (A): -2.284 0.498 ----- -1.833 2.090 0.861 RESID 138 (R): 0.501 0.409 ----- -0.159 1.516 -1.061 RESID 139 (S): 0.527 -0.051 ----- 1.798 0.922 0.312 RESID 140 (M): -2.851 0.363 ----- -1.171 -2.758 0.319 RESID 141 (L): 0.275 0.160 ----- -1.060 -0.557 0.854 RESID 142 (L): -0.980 0.228 ----- -0.171 -0.218 1.224 RESID 143 (L): 2.215 0.077 ----- 0.886 1.605 1.031 RESID 144 (N): -0.942 -0.128 ----- 0.623 -0.409 0.268 RESID 145 (L): 2.577 -0.272 ----- -0.090 -2.406 0.387 RESID 146 (I): -1.800 -0.068 ----- 0.938 -2.516 -0.032 RESID 147 (N): -2.461 0.001 ----- -1.055 -0.685 0.345 RESID 148 (K): 0.156 0.050 ----- -0.346 0.498 -0.203 RESID 149 (E): -0.165 0.374 ----- -0.949 1.036 -0.110 RESID 150 (I): 3.083 -0.158 ----- -0.162 0.220 0.153 RESID 151 (K): 2.665 0.578 ----- -0.058 -0.673 -0.056 RESID 152 (H): 1.245 -0.014 ----- -0.055 2.028 0.666 RESID 153 (S): 1.180 0.581 ----- -1.589 -1.197 0.388 RESID 154 (V): 6.179 -0.098 ----- 0.057 -0.255 0.190 RESID 155 (K): 0.885 -0.305 ----- 2.106 0.249 -0.686 RESID 156 (N): 0.037 1.225 ----- -0.766 -1.662 0.074 RESID 157 (T): -3.327 0.124 ----- -2.358 -0.825 -1.056 RESID 158 (E): -0.649 0.018 ----- -1.135 -1.316 -0.175 RESID 159 (F): -4.495 0.500 ----- 0.204 -0.138 -0.407 RESID 160 (R): -5.693 0.092 ----- -0.172 -0.901 0.653 RESID 161 (K): -2.309 -0.129 ----- 1.845 1.415 0.445 DATA CS_STAT_INFO N RMS: 2.293 ppm Count: 57 Average Difference: 0.297 +/- 2.294 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 69 Average Difference: -0.103 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 64 Average Difference: 0.058 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 59 Average Difference: 0.033 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 57 Average Difference: -0.207 +/- 0.549 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.274 0.086 RESID 98 (A): CA 52.640 52.640 53.102 -0.462 RESID 98 (A): CB 19.420 19.420 19.304 0.116 RESID 99 (M): HA 4.560 4.560 4.624 -0.064 RESID 99 (M): CA 55.230 55.230 54.830 0.400 RESID 99 (M): CB 33.160 33.160 34.750 -1.590 RESID 100 (G): N 110.830 110.830 108.631 2.199 RESID 100 (G): CA 44.610 44.610 43.414 1.196 RESID 100 (G): H 8.390 8.390 8.323 0.067 RESID 101 (P): HA 4.410 4.410 4.419 -0.009 RESID 101 (P): CA 63.430 63.430 63.484 -0.054 RESID 101 (P): CB 32.210 32.210 32.183 0.027 RESID 102 (K): N 120.350 120.350 121.683 -1.333 RESID 102 (K): HA 4.320 4.320 4.237 0.083 RESID 102 (K): CA 56.260 56.260 55.945 0.315 RESID 102 (K): CB 33.000 33.000 33.167 -0.167 RESID 102 (K): H 8.420 8.420 7.655 0.765 RESID 103 (D): N 120.730 120.730 123.314 -2.584 RESID 103 (D): HA 4.590 4.590 4.632 -0.042 RESID 103 (D): CA 54.550 54.550 53.998 0.552 RESID 103 (D): CB 41.310 41.310 41.520 -0.210 RESID 103 (D): H 8.190 8.190 8.396 -0.206 RESID 104 (I): N 120.470 120.470 122.469 -1.999 RESID 104 (I): HA 4.170 4.170 4.415 -0.245 RESID 104 (I): CA 60.950 60.950 60.565 0.385 RESID 104 (I): CB 38.840 38.840 40.398 -1.558 RESID 104 (I): H 7.970 7.970 8.321 -0.351 RESID 105 (V): N 124.660 124.660 120.918 3.742 RESID 105 (V): HA 4.090 4.090 4.553 -0.463 RESID 105 (V): CA 61.970 61.970 60.574 1.396 RESID 105 (V): CB 32.920 32.920 33.510 -0.590 RESID 105 (V): H 8.170 8.170 7.975 0.195 RESID 106 (D): N 126.470 126.470 123.891 2.579 RESID 106 (D): HA 4.870 4.870 4.849 0.021 RESID 106 (D): CA 52.030 52.030 53.450 -1.420 RESID 106 (D): CB 41.590 41.590 42.074 -0.484 RESID 106 (D): H 8.480 8.480 8.570 -0.090 RESID 107 (P): HA 4.410 4.410 4.353 0.057 RESID 107 (P): CA 63.780 63.780 62.666 1.114 RESID 107 (P): CB 32.180 32.180 30.021 2.159 RESID 108 (A): N 122.170 122.170 121.245 0.925 RESID 108 (A): HA 4.320 4.320 3.972 0.348 RESID 108 (A): CA 52.370 52.370 53.415 -1.045 RESID 108 (A): CB 19.330 19.330 17.960 1.370 RESID 108 (A): H 8.410 8.410 8.238 0.172 RESID 109 (T): N 117.030 117.030 114.832 2.198 RESID 109 (T): HA 4.270 4.270 4.497 -0.227 RESID 109 (T): CA 60.620 60.620 59.225 1.395 RESID 109 (T): CB 70.150 70.150 69.650 0.500 RESID 109 (T): H 7.750 7.750 7.527 0.223 RESID 110 (P): HA 4.450 4.450 4.418 0.032 RESID 110 (P): CA 62.100 62.100 62.861 -0.761 RESID 110 (P): CB 31.430 31.430 32.732 -1.302 RESID 111 (Y): N 123.250 123.250 122.032 1.218 RESID 111 (Y): HA 4.770 4.770 4.473 0.297 RESID 111 (Y): CA 55.620 55.620 56.894 -1.274 RESID 111 (Y): CB 39.240 39.240 38.035 1.206 RESID 111 (Y): H 9.110 9.110 8.908 0.202 RESID 112 (P): HA 4.130 4.130 4.249 -0.119 RESID 112 (P): CA 64.710 64.710 63.648 1.062 RESID 112 (P): CB 31.530 31.530 31.373 0.157 RESID 113 (G): N 114.380 114.380 114.557 -0.177 RESID 113 (G): CA 44.930 44.930 44.921 0.009 RESID 113 (G): H 9.260 9.260 8.534 0.726 RESID 114 (D): N 122.360 122.360 122.653 -0.293 RESID 114 (D): HA 4.710 4.710 4.734 -0.024 RESID 114 (D): CA 55.410 55.410 54.955 0.455 RESID 114 (D): CB 41.600 41.600 41.683 -0.083 RESID 114 (D): H 8.760 8.760 7.917 0.843 RESID 115 (K): N 120.640 120.640 120.477 0.163 RESID 115 (K): HA 4.990 4.990 4.494 0.496 RESID 115 (K): CA 56.370 56.370 56.792 -0.422 RESID 115 (K): CB 33.540 33.540 33.261 0.279 RESID 115 (K): H 8.490 8.490 8.533 -0.043 RESID 116 (V): N 116.490 116.490 117.542 -1.052 RESID 116 (V): HA 5.240 5.240 4.673 0.567 RESID 116 (V): CA 58.300 58.300 59.694 -1.394 RESID 116 (V): CB 36.040 36.040 35.445 0.595 RESID 116 (V): H 9.170 9.170 8.911 0.259 RESID 117 (I): N 118.710 118.710 123.515 -4.805 RESID 117 (I): HA 5.130 5.130 4.756 0.374 RESID 117 (I): CA 57.800 57.800 58.542 -0.742 RESID 117 (I): CB 42.470 42.470 42.313 0.157 RESID 117 (I): H 9.200 9.200 9.027 0.173 RESID 118 (I): N 128.230 128.230 127.926 0.304 RESID 118 (I): HA 4.620 4.620 4.478 0.142 RESID 118 (I): CA 62.150 62.150 61.762 0.388 RESID 118 (I): CB 37.210 37.210 38.870 -1.660 RESID 118 (I): H 8.450 8.450 8.177 0.273 RESID 119 (T): N 120.310 120.310 118.459 1.851 RESID 119 (T): HA 4.530 4.530 4.583 -0.053 RESID 119 (T): CA 62.520 62.520 60.872 1.648 RESID 119 (T): CB 69.070 69.070 69.808 -0.738 RESID 119 (T): H 9.300 9.300 8.565 0.735 RESID 120 (E): N 119.290 119.290 119.911 -0.621 RESID 120 (E): HA 4.750 4.750 5.029 -0.279 RESID 120 (E): CA 55.440 55.440 55.161 0.279 RESID 120 (E): CB 34.540 34.540 33.276 1.264 RESID 120 (E): H 7.550 7.550 7.479 0.071 RESID 121 (G): N 107.370 107.370 108.669 -1.299 RESID 121 (G): CA 44.720 44.720 44.787 -0.067 RESID 121 (G): H 8.720 8.720 8.238 0.482 RESID 122 (A): N 124.040 124.040 122.145 1.895 RESID 122 (A): HA 3.870 3.870 4.554 -0.684 RESID 122 (A): CA 54.750 54.750 53.616 1.134 RESID 122 (A): CB 18.390 18.390 18.830 -0.440 RESID 122 (A): H 8.710 8.710 8.478 0.232 RESID 123 (F): N 114.380 114.380 117.830 -3.450 RESID 123 (F): HA 4.470 4.470 4.536 -0.066 RESID 123 (F): CA 56.270 56.270 57.178 -0.908 RESID 123 (F): CB 37.990 37.990 38.569 -0.579 RESID 123 (F): H 9.010 9.010 8.173 0.837 RESID 124 (E): N 119.730 119.730 120.619 -0.889 RESID 124 (E): HA 3.440 3.440 4.246 -0.806 RESID 124 (E): CA 58.910 58.910 57.846 1.064 RESID 124 (E): CB 29.120 29.120 29.743 -0.623 RESID 124 (E): H 7.230 7.230 7.575 -0.345 RESID 125 (G): N 114.210 114.210 112.286 1.924 RESID 125 (G): CA 45.120 45.120 45.044 0.076 RESID 125 (G): H 8.970 8.970 8.527 0.443 RESID 126 (F): N 120.870 120.870 121.763 -0.893 RESID 126 (F): HA 4.620 4.620 4.735 -0.115 RESID 126 (F): CA 58.620 58.620 57.534 1.086 RESID 126 (F): CB 38.960 38.960 40.540 -1.580 RESID 126 (F): H 8.520 8.520 7.777 0.743 RESID 127 (Q): N 119.760 119.760 122.970 -3.210 RESID 127 (Q): HA 5.190 5.190 5.063 0.127 RESID 127 (Q): CA 55.020 55.020 55.559 -0.539 RESID 127 (Q): CB 30.390 30.390 30.238 0.152 RESID 127 (Q): H 8.680 8.680 8.842 -0.162 RESID 128 (A): N 123.160 123.160 125.968 -2.808 RESID 128 (A): HA 5.010 5.010 5.568 -0.558 RESID 128 (A): CA 50.570 50.570 49.498 1.072 RESID 128 (A): CB 25.070 25.070 22.984 2.086 RESID 128 (A): H 8.970 8.970 9.000 -0.030 RESID 129 (I): N 118.580 118.580 118.480 0.100 RESID 129 (I): HA 4.890 4.890 4.844 0.046 RESID 129 (I): CA 58.850 58.850 57.453 1.397 RESID 129 (I): CB 40.780 40.780 40.519 0.261 RESID 129 (I): H 8.350 8.350 7.839 0.511 RESID 130 (F): N 127.460 127.460 126.787 0.673 RESID 130 (F): HA 4.310 4.310 4.632 -0.322 RESID 130 (F): CA 58.530 58.530 59.250 -0.720 RESID 130 (F): CB 39.280 39.280 37.550 1.730 RESID 130 (F): H 9.100 9.100 8.316 0.784 RESID 131 (T): N 120.740 120.740 116.997 3.743 RESID 131 (T): HA 4.510 4.510 4.165 0.345 RESID 131 (T): CA 63.180 63.180 64.159 -0.979 RESID 131 (T): CB 69.170 69.170 69.618 -0.448 RESID 131 (T): H 7.860 7.860 8.832 -0.972 RESID 132 (E): N 116.170 116.170 119.830 -3.660 RESID 132 (E): HA 4.570 4.570 4.547 0.023 RESID 132 (E): CA 54.720 54.720 55.493 -0.773 RESID 132 (E): CB 29.420 29.420 31.195 -1.775 RESID 132 (E): H 6.760 6.760 7.616 -0.856 RESID 133 (P): HA 4.780 4.780 4.673 0.107 RESID 133 (P): CA 63.560 63.560 62.740 0.820 RESID 133 (P): CB 32.690 32.690 32.732 -0.042 RESID 134 (D): N 123.840 123.840 122.408 1.432 RESID 134 (D): HA 4.900 4.900 4.501 0.399 RESID 134 (D): CA 52.270 52.270 55.638 -3.368 RESID 134 (D): CB 41.480 41.480 41.328 0.152 RESID 134 (D): H 8.650 8.650 8.648 0.002 RESID 135 (G): N 108.760 108.760 106.553 2.207 RESID 135 (G): CA 44.790 44.790 45.245 -0.455 RESID 135 (G): H 8.100 8.100 7.355 0.745 RESID 136 (E): N 117.700 117.700 118.446 -0.746 RESID 136 (E): HA 4.210 4.210 4.091 0.119 RESID 136 (E): CA 58.100 58.100 57.991 0.109 RESID 136 (E): CB 30.390 30.390 30.102 0.288 RESID 136 (E): H 8.470 8.470 8.531 -0.061 RESID 137 (A): N 119.360 119.360 122.733 -3.373 RESID 137 (A): HA 4.680 4.680 4.200 0.480 RESID 137 (A): CA 52.070 52.070 54.083 -2.013 RESID 137 (A): CB 21.170 21.170 19.044 2.126 RESID 137 (A): H 8.730 8.730 8.050 0.680 RESID 138 (R): N 117.660 117.660 116.322 1.338 RESID 138 (R): HA 5.110 5.110 4.583 0.527 RESID 138 (R): CA 55.070 55.070 55.432 -0.362 RESID 138 (R): CB 34.990 34.990 33.133 1.857 RESID 138 (R): H 7.050 7.050 8.029 -0.979 RESID 139 (S): N 115.710 115.710 114.338 1.372 RESID 139 (S): HA 4.870 4.870 4.914 -0.044 RESID 139 (S): CA 59.150 59.150 57.763 1.387 RESID 139 (S): CB 67.990 67.990 66.903 1.087 RESID 139 (S): H 9.380 9.380 8.600 0.780 RESID 140 (M): N 120.590 120.590 121.779 -1.189 RESID 140 (M): HA 4.870 4.870 4.385 0.485 RESID 140 (M): CA 53.450 53.450 55.094 -1.644 RESID 140 (M): CB 30.700 30.700 33.180 -2.480 RESID 140 (M): H 9.140 9.140 8.707 0.433 RESID 141 (L): N 127.060 127.060 123.352 3.708 RESID 141 (L): HA 4.990 4.990 4.965 0.025 RESID 141 (L): CA 52.270 52.270 53.495 -1.224 RESID 141 (L): CB 44.210 44.210 45.011 -0.801 RESID 141 (L): H 8.930 8.930 8.127 0.803 RESID 142 (L): N 122.560 122.560 123.630 -1.070 RESID 142 (L): HA 4.900 4.900 4.597 0.303 RESID 142 (L): CA 53.650 53.650 53.964 -0.314 RESID 142 (L): CB 43.880 43.880 43.965 -0.085 RESID 142 (L): H 9.150 9.150 8.081 1.069 RESID 143 (L): N 129.210 129.210 126.601 2.609 RESID 143 (L): HA 4.550 4.550 4.511 0.039 RESID 143 (L): CA 55.150 55.150 54.026 1.124 RESID 143 (L): CB 44.330 44.330 42.892 1.438 RESID 143 (L): H 9.250 9.250 8.164 1.086 RESID 144 (N): N 120.920 120.920 121.818 -0.898 RESID 144 (N): HA 4.990 4.990 4.962 0.028 RESID 144 (N): CA 52.910 52.910 53.015 -0.105 RESID 144 (N): CB 39.020 39.020 39.472 -0.452 RESID 144 (N): H 8.750 8.750 8.320 0.430 RESID 145 (L): N 125.560 125.560 123.426 2.134 RESID 145 (L): HA 4.660 4.660 4.884 -0.224 RESID 145 (L): CA 53.700 53.700 53.997 -0.297 RESID 145 (L): CB 42.100 42.100 43.758 -1.658 RESID 145 (L): H 8.360 8.360 8.052 0.308 RESID 146 (I): N 119.420 119.420 120.742 -1.322 RESID 146 (I): HA 3.630 3.630 3.730 -0.100 RESID 146 (I): CA 64.560 64.560 63.406 1.154 RESID 146 (I): CB 35.570 35.570 38.220 -2.650 RESID 146 (I): H 8.620 8.620 8.646 -0.026 RESID 147 (N): N 116.700 116.700 119.942 -3.242 RESID 147 (N): HA 4.620 4.620 4.622 -0.002 RESID 147 (N): CA 53.700 53.700 54.683 -0.983 RESID 147 (N): CB 38.310 38.310 38.701 -0.391 RESID 147 (N): H 8.590 8.590 8.463 0.127 RESID 148 (K): N 117.610 117.610 114.612 2.998 RESID 148 (K): HA 4.510 4.510 4.438 0.072 RESID 148 (K): CA 55.480 55.480 55.498 -0.018 RESID 148 (K): CB 34.730 34.730 33.839 0.891 RESID 148 (K): H 7.490 7.490 7.554 -0.065 RESID 149 (E): N 121.920 121.920 122.021 -0.101 RESID 149 (E): HA 5.070 5.070 4.587 0.483 RESID 149 (E): CA 55.350 55.350 55.595 -0.245 RESID 149 (E): CB 31.640 31.640 30.928 0.712 RESID 149 (E): H 8.370 8.370 8.471 -0.101 RESID 150 (I): N 121.390 121.390 121.623 -0.233 RESID 150 (I): HA 4.510 4.510 4.718 -0.208 RESID 150 (I): CA 59.350 59.350 59.379 -0.029 RESID 150 (I): CB 41.700 41.700 41.923 -0.223 RESID 150 (I): H 8.620 8.620 8.325 0.295 RESID 151 (K): N 125.050 125.050 122.453 2.597 RESID 151 (K): HA 5.160 5.160 4.527 0.633 RESID 151 (K): CA 55.180 55.180 55.339 -0.159 RESID 151 (K): CB 33.670 33.670 34.395 -0.725 RESID 151 (K): H 8.340 8.340 8.393 -0.053 RESID 152 (H): N 125.550 125.550 124.090 1.460 RESID 152 (H): HA 4.730 4.730 4.692 0.038 RESID 152 (H): CA 55.490 55.490 55.271 0.219 RESID 152 (H): CB 35.670 35.670 33.289 2.381 RESID 152 (H): H 9.100 9.100 8.347 0.753 RESID 153 (S): N 119.920 119.920 119.090 0.830 RESID 153 (S): HA 5.060 5.060 4.496 0.564 RESID 153 (S): CA 57.050 57.050 57.986 -0.936 RESID 153 (S): CB 62.510 62.510 63.936 -1.426 RESID 153 (S): H 8.100 8.100 7.699 0.401 RESID 154 (V): N 129.400 129.400 123.640 5.760 RESID 154 (V): HA 4.560 4.560 4.427 0.133 RESID 154 (V): CA 60.640 60.640 60.592 0.049 RESID 154 (V): CB 35.610 35.610 36.385 -0.775 RESID 154 (V): H 9.290 9.290 8.773 0.517 RESID 155 (K): N 124.780 124.780 123.775 1.005 RESID 155 (K): HA 4.380 4.380 4.663 -0.283 RESID 155 (K): CA 58.280 58.280 56.334 1.946 RESID 155 (K): CB 33.620 33.620 33.077 0.543 RESID 155 (K): H 8.780 8.780 8.649 0.131 RESID 156 (N): N 122.160 122.160 122.627 -0.467 RESID 156 (N): HA 4.550 4.550 3.133 1.417 RESID 156 (N): CA 55.300 55.300 56.379 -1.079 RESID 156 (N): CB 36.920 36.920 38.141 -1.221 RESID 156 (N): H 8.480 8.480 8.663 -0.183 RESID 157 (T): N 104.530 104.530 107.806 -3.276 RESID 157 (T): HA 4.190 4.190 4.154 0.036 RESID 157 (T): CA 62.070 62.070 64.148 -2.078 RESID 157 (T): CB 68.360 68.360 68.775 -0.415 RESID 157 (T): H 7.060 7.060 8.122 -1.062 RESID 158 (E): N 119.560 119.560 120.049 -0.489 RESID 158 (E): HA 4.320 4.320 4.553 -0.233 RESID 158 (E): CA 56.260 56.260 57.818 -1.558 RESID 158 (E): CB 29.100 29.100 31.700 -2.600 RESID 158 (E): H 7.990 7.990 8.558 -0.568 RESID 159 (F): N 111.580 111.580 115.478 -3.898 RESID 159 (F): HA 5.660 5.660 4.867 0.793 RESID 159 (F): CA 56.060 56.060 56.153 -0.093 RESID 159 (F): CB 42.290 42.290 41.217 1.073 RESID 159 (F): H 7.070 7.070 7.462 -0.392 RESID 160 (R): N 116.430 116.430 119.824 -3.394 RESID 160 (R): HA 4.740 4.740 4.718 0.022 RESID 160 (R): CA 53.860 53.860 54.131 -0.271 RESID 160 (R): CB 33.740 33.740 35.051 -1.311 RESID 160 (R): H 8.950 8.950 9.005 -0.055 RESID 161 (K): N 123.140 123.140 123.523 -0.383 RESID 161 (K): HA 4.380 4.380 4.532 -0.152 RESID 161 (K): CA 58.220 58.220 56.099 2.121 RESID 161 (K): CB 33.830 33.830 32.612 1.218 RESID 161 (K): H 8.990 8.990 8.532 0.458 N HA C CA CB H RESID 99 (M): ----- -0.064 ----- 0.400 -1.590 ----- RESID 100 (G): 2.199 ----- ----- 1.196 ----- 0.067 RESID 101 (P): ----- -0.009 ----- -0.054 0.027 ----- RESID 102 (K): -1.333 0.083 ----- 0.315 -0.167 0.765 RESID 103 (D): -2.584 -0.042 ----- 0.552 -0.210 -0.206 RESID 104 (I): -1.999 -0.245 ----- 0.385 -1.558 -0.351 RESID 105 (V): 3.742 -0.463 ----- 1.396 -0.590 0.195 RESID 106 (D): 2.579 0.021 ----- -1.420 -0.484 -0.090 RESID 107 (P): ----- 0.057 ----- 1.114 2.159 ----- RESID 108 (A): 0.925 0.348 ----- -1.045 1.370 0.172 RESID 109 (T): 2.198 -0.227 ----- 1.395 0.500 0.223 RESID 110 (P): ----- 0.032 ----- -0.761 -1.302 ----- RESID 111 (Y): 1.218 0.297 ----- -1.274 1.206 0.202 RESID 112 (P): ----- -0.119 ----- 1.062 0.157 ----- RESID 113 (G): -0.177 ----- ----- 0.009 ----- 0.726 RESID 114 (D): -0.293 -0.024 ----- 0.455 -0.083 0.843 RESID 115 (K): 0.163 0.496 ----- -0.422 0.279 -0.043 RESID 116 (V): -1.052 0.567 ----- -1.394 0.595 0.259 RESID 117 (I): -4.805 0.374 ----- -0.742 0.157 0.173 RESID 118 (I): 0.304 0.142 ----- 0.388 -1.660 0.273 RESID 119 (T): 1.851 -0.053 ----- 1.648 -0.738 0.735 RESID 120 (E): -0.621 -0.279 ----- 0.279 1.264 0.071 RESID 121 (G): -1.299 ----- ----- -0.067 ----- 0.482 RESID 122 (A): 1.895 -0.684 ----- 1.134 -0.440 0.232 RESID 123 (F): -3.450 -0.066 ----- -0.908 -0.579 0.837 RESID 124 (E): -0.889 -0.806 ----- 1.064 -0.623 -0.345 RESID 125 (G): 1.924 ----- ----- 0.076 ----- 0.443 RESID 126 (F): -0.893 -0.115 ----- 1.086 -1.580 0.743 RESID 127 (Q): -3.210 0.127 ----- -0.539 0.152 -0.162 RESID 128 (A): -2.808 -0.558 ----- 1.072 2.086 -0.030 RESID 129 (I): 0.100 0.046 ----- 1.397 0.261 0.511 RESID 130 (F): 0.673 -0.322 ----- -0.720 1.730 0.784 RESID 131 (T): 3.743 0.345 ----- -0.979 -0.448 -0.972 RESID 132 (E): -3.660 0.023 ----- -0.773 -1.775 -0.856 RESID 133 (P): ----- 0.107 ----- 0.820 -0.042 ----- RESID 134 (D): 1.432 0.399 ----- -3.368 0.152 0.002 RESID 135 (G): 2.207 ----- ----- -0.455 ----- 0.745 RESID 136 (E): -0.746 0.119 ----- 0.109 0.288 -0.061 RESID 137 (A): -3.373 0.480 ----- -2.013 2.126 0.680 RESID 138 (R): 1.338 0.527 ----- -0.362 1.857 -0.979 RESID 139 (S): 1.372 -0.044 ----- 1.387 1.087 0.780 RESID 140 (M): -1.189 0.485 ----- -1.644 -2.480 0.433 RESID 141 (L): 3.708 0.025 ----- -1.224 -0.801 0.803 RESID 142 (L): -1.070 0.303 ----- -0.314 -0.085 1.069 RESID 143 (L): 2.609 0.039 ----- 1.124 1.438 1.086 RESID 144 (N): -0.898 0.028 ----- -0.105 -0.452 0.430 RESID 145 (L): 2.134 -0.224 ----- -0.297 -1.658 0.308 RESID 146 (I): -1.322 -0.100 ----- 1.154 -2.650 -0.026 RESID 147 (N): -3.242 -0.002 ----- -0.983 -0.391 0.127 RESID 148 (K): 2.998 0.072 ----- -0.018 0.891 -0.065 RESID 149 (E): -0.101 0.483 ----- -0.245 0.712 -0.101 RESID 150 (I): -0.233 -0.208 ----- -0.029 -0.223 0.295 RESID 151 (K): 2.597 0.633 ----- -0.159 -0.725 -0.053 RESID 152 (H): 1.460 0.038 ----- 0.219 2.381 0.753 RESID 153 (S): 0.830 0.564 ----- -0.936 -1.426 0.401 RESID 154 (V): 5.760 0.133 ----- 0.049 -0.775 0.517 RESID 155 (K): 1.005 -0.283 ----- 1.946 0.543 0.131 RESID 156 (N): -0.467 1.417 ----- -1.079 -1.221 -0.183 RESID 157 (T): -3.276 0.036 ----- -2.078 -0.415 -1.062 RESID 158 (E): -0.489 -0.233 ----- -1.558 -2.600 -0.568 RESID 159 (F): -3.898 0.793 ----- -0.093 1.073 -0.392 RESID 160 (R): -3.394 0.022 ----- -0.271 -1.311 -0.055 RESID 161 (K): -0.383 -0.152 ----- 2.121 1.218 0.458 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 57 Average Difference: 0.003 +/- 2.299 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 69 Average Difference: -0.090 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 64 Average Difference: 0.054 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 59 Average Difference: 0.089 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 57 Average Difference: -0.196 +/- 0.502 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.203 0.157 RESID 98 (A): CA 52.640 52.640 54.184 -1.544 RESID 98 (A): CB 19.420 19.420 18.633 0.787 RESID 99 (M): HA 4.560 4.560 4.254 0.306 RESID 99 (M): CA 55.230 55.230 56.526 -1.296 RESID 99 (M): CB 33.160 33.160 32.685 0.475 RESID 100 (G): N 110.830 110.830 105.882 4.948 RESID 100 (G): CA 44.610 44.610 43.567 1.043 RESID 100 (G): H 8.390 8.390 7.464 0.926 RESID 101 (P): HA 4.410 4.410 4.584 -0.174 RESID 101 (P): CA 63.430 63.430 62.688 0.742 RESID 101 (P): CB 32.210 32.210 32.682 -0.472 RESID 102 (K): N 120.350 120.350 122.617 -2.267 RESID 102 (K): HA 4.320 4.320 4.472 -0.152 RESID 102 (K): CA 56.260 56.260 55.662 0.598 RESID 102 (K): CB 33.000 33.000 34.645 -1.645 RESID 102 (K): H 8.420 8.420 8.166 0.254 RESID 103 (D): N 120.730 120.730 121.081 -0.351 RESID 103 (D): HA 4.590 4.590 4.426 0.164 RESID 103 (D): CA 54.550 54.550 56.012 -1.462 RESID 103 (D): CB 41.310 41.310 41.024 0.286 RESID 103 (D): H 8.190 8.190 8.619 -0.429 RESID 104 (I): N 120.470 120.470 120.402 0.068 RESID 104 (I): HA 4.170 4.170 4.222 -0.052 RESID 104 (I): CA 60.950 60.950 60.484 0.466 RESID 104 (I): CB 38.840 38.840 39.620 -0.780 RESID 104 (I): H 7.970 7.970 7.510 0.460 RESID 105 (V): N 124.660 124.660 124.538 0.122 RESID 105 (V): HA 4.090 4.090 4.346 -0.256 RESID 105 (V): CA 61.970 61.970 61.045 0.925 RESID 105 (V): CB 32.920 32.920 33.326 -0.406 RESID 105 (V): H 8.170 8.170 8.314 -0.144 RESID 106 (D): N 126.470 126.470 128.330 -1.860 RESID 106 (D): HA 4.870 4.870 4.828 0.042 RESID 106 (D): CA 52.030 52.030 52.428 -0.398 RESID 106 (D): CB 41.590 41.590 41.018 0.572 RESID 106 (D): H 8.480 8.480 8.449 0.031 RESID 107 (P): HA 4.410 4.410 4.581 -0.171 RESID 107 (P): CA 63.780 63.780 63.166 0.613 RESID 107 (P): CB 32.180 32.180 30.239 1.941 RESID 108 (A): N 122.170 122.170 124.043 -1.873 RESID 108 (A): HA 4.320 4.320 4.269 0.051 RESID 108 (A): CA 52.370 52.370 53.738 -1.368 RESID 108 (A): CB 19.330 19.330 19.654 -0.324 RESID 108 (A): H 8.410 8.410 7.757 0.653 RESID 109 (T): N 117.030 117.030 116.315 0.715 RESID 109 (T): HA 4.270 4.270 4.637 -0.367 RESID 109 (T): CA 60.620 60.620 59.835 0.785 RESID 109 (T): CB 70.150 70.150 69.850 0.300 RESID 109 (T): H 7.750 7.750 8.195 -0.446 RESID 110 (P): HA 4.450 4.450 4.496 -0.046 RESID 110 (P): CA 62.100 62.100 62.830 -0.730 RESID 110 (P): CB 31.430 31.430 32.620 -1.190 RESID 111 (Y): N 123.250 123.250 120.221 3.029 RESID 111 (Y): HA 4.770 4.770 4.745 0.025 RESID 111 (Y): CA 55.620 55.620 55.664 -0.044 RESID 111 (Y): CB 39.240 39.240 39.411 -0.171 RESID 111 (Y): H 9.110 9.110 8.200 0.910 RESID 112 (P): HA 4.130 4.130 4.358 -0.228 RESID 112 (P): CA 64.710 64.710 64.035 0.675 RESID 112 (P): CB 31.530 31.530 31.646 -0.116 RESID 113 (G): N 114.380 114.380 113.925 0.455 RESID 113 (G): CA 44.930 44.930 45.166 -0.236 RESID 113 (G): H 9.260 9.260 8.583 0.677 RESID 114 (D): N 122.360 122.360 121.368 0.992 RESID 114 (D): HA 4.710 4.710 4.740 -0.030 RESID 114 (D): CA 55.410 55.410 53.596 1.813 RESID 114 (D): CB 41.600 41.600 41.754 -0.154 RESID 114 (D): H 8.760 8.760 7.933 0.827 RESID 115 (K): N 120.640 120.640 117.005 3.635 RESID 115 (K): HA 4.990 4.990 4.717 0.273 RESID 115 (K): CA 56.370 56.370 55.717 0.653 RESID 115 (K): CB 33.540 33.540 34.002 -0.462 RESID 115 (K): H 8.490 8.490 8.288 0.202 RESID 116 (V): N 116.490 116.490 117.888 -1.398 RESID 116 (V): HA 5.240 5.240 4.520 0.720 RESID 116 (V): CA 58.300 58.300 59.520 -1.220 RESID 116 (V): CB 36.040 36.040 35.155 0.885 RESID 116 (V): H 9.170 9.170 8.875 0.295 RESID 117 (I): N 118.710 118.710 122.286 -3.576 RESID 117 (I): HA 5.130 5.130 4.944 0.186 RESID 117 (I): CA 57.800 57.800 58.451 -0.651 RESID 117 (I): CB 42.470 42.470 42.461 0.009 RESID 117 (I): H 9.200 9.200 8.813 0.387 RESID 118 (I): N 128.230 128.230 127.993 0.237 RESID 118 (I): HA 4.620 4.620 4.486 0.134 RESID 118 (I): CA 62.150 62.150 61.621 0.529 RESID 118 (I): CB 37.210 37.210 38.760 -1.550 RESID 118 (I): H 8.450 8.450 8.210 0.240 RESID 119 (T): N 120.310 120.310 118.810 1.500 RESID 119 (T): HA 4.530 4.530 4.540 -0.010 RESID 119 (T): CA 62.520 62.520 62.265 0.255 RESID 119 (T): CB 69.070 69.070 69.874 -0.804 RESID 119 (T): H 9.300 9.300 8.807 0.493 RESID 120 (E): N 119.290 119.290 121.058 -1.768 RESID 120 (E): HA 4.750 4.750 4.551 0.199 RESID 120 (E): CA 55.440 55.440 55.510 -0.070 RESID 120 (E): CB 34.540 34.540 32.764 1.776 RESID 120 (E): H 7.550 7.550 7.492 0.058 RESID 121 (G): N 107.370 107.370 109.393 -2.023 RESID 121 (G): CA 44.720 44.720 44.635 0.085 RESID 121 (G): H 8.720 8.720 8.114 0.606 RESID 122 (A): N 124.040 124.040 123.078 0.962 RESID 122 (A): HA 3.870 3.870 4.121 -0.251 RESID 122 (A): CA 54.750 54.750 53.961 0.789 RESID 122 (A): CB 18.390 18.390 18.637 -0.247 RESID 122 (A): H 8.710 8.710 8.406 0.304 RESID 123 (F): N 114.380 114.380 117.297 -2.917 RESID 123 (F): HA 4.470 4.470 4.191 0.279 RESID 123 (F): CA 56.270 56.270 56.883 -0.613 RESID 123 (F): CB 37.990 37.990 38.426 -0.436 RESID 123 (F): H 9.010 9.010 7.703 1.307 RESID 124 (E): N 119.730 119.730 120.585 -0.855 RESID 124 (E): HA 3.440 3.440 4.120 -0.680 RESID 124 (E): CA 58.910 58.910 58.013 0.897 RESID 124 (E): CB 29.120 29.120 30.096 -0.976 RESID 124 (E): H 7.230 7.230 7.727 -0.497 RESID 125 (G): N 114.210 114.210 114.337 -0.127 RESID 125 (G): CA 45.120 45.120 45.130 -0.010 RESID 125 (G): H 8.970 8.970 8.826 0.144 RESID 126 (F): N 120.870 120.870 121.421 -0.551 RESID 126 (F): HA 4.620 4.620 4.774 -0.154 RESID 126 (F): CA 58.620 58.620 57.240 1.380 RESID 126 (F): CB 38.960 38.960 40.574 -1.614 RESID 126 (F): H 8.520 8.520 7.807 0.713 RESID 127 (Q): N 119.760 119.760 121.320 -1.560 RESID 127 (Q): HA 5.190 5.190 5.248 -0.058 RESID 127 (Q): CA 55.020 55.020 55.574 -0.554 RESID 127 (Q): CB 30.390 30.390 30.544 -0.154 RESID 127 (Q): H 8.680 8.680 8.771 -0.091 RESID 128 (A): N 123.160 123.160 123.107 0.053 RESID 128 (A): HA 5.010 5.010 5.399 -0.389 RESID 128 (A): CA 50.570 50.570 50.018 0.552 RESID 128 (A): CB 25.070 25.070 22.915 2.155 RESID 128 (A): H 8.970 8.970 8.978 -0.008 RESID 129 (I): N 118.580 118.580 118.567 0.013 RESID 129 (I): HA 4.890 4.890 4.980 -0.090 RESID 129 (I): CA 58.850 58.850 57.611 1.240 RESID 129 (I): CB 40.780 40.780 39.915 0.865 RESID 129 (I): H 8.350 8.350 7.876 0.474 RESID 130 (F): N 127.460 127.460 126.696 0.764 RESID 130 (F): HA 4.310 4.310 4.754 -0.444 RESID 130 (F): CA 58.530 58.530 58.951 -0.421 RESID 130 (F): CB 39.280 39.280 37.807 1.473 RESID 130 (F): H 9.100 9.100 8.398 0.702 RESID 131 (T): N 120.740 120.740 116.879 3.861 RESID 131 (T): HA 4.510 4.510 4.274 0.236 RESID 131 (T): CA 63.180 63.180 63.349 -0.169 RESID 131 (T): CB 69.170 69.170 69.744 -0.574 RESID 131 (T): H 7.860 7.860 9.135 -1.275 RESID 132 (E): N 116.170 116.170 120.186 -4.016 RESID 132 (E): HA 4.570 4.570 4.490 0.080 RESID 132 (E): CA 54.720 54.720 55.831 -1.111 RESID 132 (E): CB 29.420 29.420 31.312 -1.893 RESID 132 (E): H 6.760 6.760 7.800 -1.040 RESID 133 (P): HA 4.780 4.780 4.608 0.172 RESID 133 (P): CA 63.560 63.560 62.561 0.999 RESID 133 (P): CB 32.690 32.690 32.494 0.196 RESID 134 (D): N 123.840 123.840 121.587 2.253 RESID 134 (D): HA 4.900 4.900 4.483 0.417 RESID 134 (D): CA 52.270 52.270 55.526 -3.256 RESID 134 (D): CB 41.480 41.480 41.440 0.040 RESID 134 (D): H 8.650 8.650 8.501 0.149 RESID 135 (G): N 108.760 108.760 106.699 2.061 RESID 135 (G): CA 44.790 44.790 45.247 -0.457 RESID 135 (G): H 8.100 8.100 7.335 0.765 RESID 136 (E): N 117.700 117.700 119.027 -1.327 RESID 136 (E): HA 4.210 4.210 4.007 0.203 RESID 136 (E): CA 58.100 58.100 58.249 -0.149 RESID 136 (E): CB 30.390 30.390 29.824 0.566 RESID 136 (E): H 8.470 8.470 8.555 -0.085 RESID 137 (A): N 119.360 119.360 121.857 -2.497 RESID 137 (A): HA 4.680 4.680 4.178 0.502 RESID 137 (A): CA 52.070 52.070 53.920 -1.850 RESID 137 (A): CB 21.170 21.170 18.923 2.247 RESID 137 (A): H 8.730 8.730 7.976 0.754 RESID 138 (R): N 117.660 117.660 116.877 0.783 RESID 138 (R): HA 5.110 5.110 4.511 0.599 RESID 138 (R): CA 55.070 55.070 55.537 -0.467 RESID 138 (R): CB 34.990 34.990 32.929 2.061 RESID 138 (R): H 7.050 7.050 8.069 -1.020 RESID 139 (S): N 115.710 115.710 115.127 0.583 RESID 139 (S): HA 4.870 4.870 4.822 0.048 RESID 139 (S): CA 59.150 59.150 57.585 1.565 RESID 139 (S): CB 67.990 67.990 66.802 1.188 RESID 139 (S): H 9.380 9.380 8.314 1.066 RESID 140 (M): N 120.590 120.590 121.391 -0.801 RESID 140 (M): HA 4.870 4.870 4.510 0.360 RESID 140 (M): CA 53.450 53.450 55.054 -1.604 RESID 140 (M): CB 30.700 30.700 33.206 -2.506 RESID 140 (M): H 9.140 9.140 8.662 0.478 RESID 141 (L): N 127.060 127.060 124.368 2.692 RESID 141 (L): HA 4.990 4.990 4.809 0.181 RESID 141 (L): CA 52.270 52.270 53.628 -1.358 RESID 141 (L): CB 44.210 44.210 44.505 -0.295 RESID 141 (L): H 8.930 8.930 8.463 0.467 RESID 142 (L): N 122.560 122.560 123.335 -0.775 RESID 142 (L): HA 4.900 4.900 4.674 0.226 RESID 142 (L): CA 53.650 53.650 53.659 -0.009 RESID 142 (L): CB 43.880 43.880 44.074 -0.194 RESID 142 (L): H 9.150 9.150 8.320 0.830 RESID 143 (L): N 129.210 129.210 127.417 1.793 RESID 143 (L): HA 4.550 4.550 4.546 0.004 RESID 143 (L): CA 55.150 55.150 54.007 1.143 RESID 143 (L): CB 44.330 44.330 42.590 1.740 RESID 143 (L): H 9.250 9.250 8.331 0.919 RESID 144 (N): N 120.920 120.920 122.481 -1.561 RESID 144 (N): HA 4.990 4.990 4.980 0.010 RESID 144 (N): CA 52.910 52.910 52.250 0.660 RESID 144 (N): CB 39.020 39.020 39.037 -0.017 RESID 144 (N): H 8.750 8.750 8.539 0.211 RESID 145 (L): N 125.560 125.560 123.088 2.472 RESID 145 (L): HA 4.660 4.660 4.791 -0.131 RESID 145 (L): CA 53.700 53.700 53.266 0.434 RESID 145 (L): CB 42.100 42.100 43.204 -1.104 RESID 145 (L): H 8.360 8.360 8.142 0.218 RESID 146 (I): N 119.420 119.420 118.606 0.814 RESID 146 (I): HA 3.630 3.630 3.913 -0.283 RESID 146 (I): CA 64.560 64.560 62.930 1.630 RESID 146 (I): CB 35.570 35.570 38.426 -2.856 RESID 146 (I): H 8.620 8.620 8.451 0.169 RESID 147 (N): N 116.700 116.700 118.856 -2.156 RESID 147 (N): HA 4.620 4.620 4.807 -0.187 RESID 147 (N): CA 53.700 53.700 54.419 -0.719 RESID 147 (N): CB 38.310 38.310 39.316 -1.006 RESID 147 (N): H 8.590 8.590 8.275 0.315 RESID 148 (K): N 117.610 117.610 117.831 -0.221 RESID 148 (K): HA 4.510 4.510 4.426 0.084 RESID 148 (K): CA 55.480 55.480 55.355 0.125 RESID 148 (K): CB 34.730 34.730 35.892 -1.161 RESID 148 (K): H 7.490 7.490 7.803 -0.313 RESID 149 (E): N 121.920 121.920 121.734 0.186 RESID 149 (E): HA 5.070 5.070 4.469 0.601 RESID 149 (E): CA 55.350 55.350 55.974 -0.624 RESID 149 (E): CB 31.640 31.640 30.948 0.692 RESID 149 (E): H 8.370 8.370 8.453 -0.083 RESID 150 (I): N 121.390 121.390 119.963 1.427 RESID 150 (I): HA 4.510 4.510 4.685 -0.175 RESID 150 (I): CA 59.350 59.350 59.606 -0.256 RESID 150 (I): CB 41.700 41.700 42.159 -0.459 RESID 150 (I): H 8.620 8.620 8.544 0.076 RESID 151 (K): N 125.050 125.050 122.631 2.419 RESID 151 (K): HA 5.160 5.160 4.598 0.562 RESID 151 (K): CA 55.180 55.180 55.286 -0.106 RESID 151 (K): CB 33.670 33.670 34.523 -0.853 RESID 151 (K): H 8.340 8.340 8.319 0.021 RESID 152 (H): N 125.550 125.550 123.637 1.913 RESID 152 (H): HA 4.730 4.730 4.753 -0.023 RESID 152 (H): CA 55.490 55.490 55.559 -0.069 RESID 152 (H): CB 35.670 35.670 33.623 2.047 RESID 152 (H): H 9.100 9.100 8.509 0.591 RESID 153 (S): N 119.920 119.920 120.734 -0.814 RESID 153 (S): HA 5.060 5.060 4.418 0.642 RESID 153 (S): CA 57.050 57.050 57.849 -0.799 RESID 153 (S): CB 62.510 62.510 63.768 -1.258 RESID 153 (S): H 8.100 8.100 8.006 0.094 RESID 154 (V): N 129.400 129.400 124.772 4.628 RESID 154 (V): HA 4.560 4.560 4.526 0.034 RESID 154 (V): CA 60.640 60.640 59.534 1.106 RESID 154 (V): CB 35.610 35.610 35.599 0.011 RESID 154 (V): H 9.290 9.290 8.210 1.080 RESID 155 (K): N 124.780 124.780 125.539 -0.759 RESID 155 (K): HA 4.380 4.380 4.434 -0.054 RESID 155 (K): CA 58.280 58.280 56.929 1.351 RESID 155 (K): CB 33.620 33.620 33.224 0.396 RESID 155 (K): H 8.780 8.780 8.233 0.547 RESID 156 (N): N 122.160 122.160 119.990 2.170 RESID 156 (N): HA 4.550 4.550 3.582 0.968 RESID 156 (N): CA 55.300 55.300 55.614 -0.314 RESID 156 (N): CB 36.920 36.920 38.656 -1.736 RESID 156 (N): H 8.480 8.480 8.374 0.106 RESID 157 (T): N 104.530 104.530 108.364 -3.834 RESID 157 (T): HA 4.190 4.190 4.231 -0.041 RESID 157 (T): CA 62.070 62.070 63.796 -1.726 RESID 157 (T): CB 68.360 68.360 68.893 -0.533 RESID 157 (T): H 7.060 7.060 8.052 -0.992 RESID 158 (E): N 119.560 119.560 120.705 -1.145 RESID 158 (E): HA 4.320 4.320 4.327 -0.007 RESID 158 (E): CA 56.260 56.260 58.150 -1.890 RESID 158 (E): CB 29.100 29.100 30.876 -1.776 RESID 158 (E): H 7.990 7.990 7.857 0.133 RESID 159 (F): N 111.580 111.580 113.609 -2.029 RESID 159 (F): HA 5.660 5.660 5.101 0.559 RESID 159 (F): CA 56.060 56.060 55.796 0.264 RESID 159 (F): CB 42.290 42.290 41.436 0.854 RESID 159 (F): H 7.070 7.070 7.252 -0.182 RESID 160 (R): N 116.430 116.430 117.778 -1.348 RESID 160 (R): HA 4.740 4.740 4.640 0.100 RESID 160 (R): CA 53.860 53.860 54.145 -0.285 RESID 160 (R): CB 33.740 33.740 35.423 -1.683 RESID 160 (R): H 8.950 8.950 8.972 -0.022 RESID 161 (K): N 123.140 123.140 123.067 0.073 RESID 161 (K): HA 4.380 4.380 4.408 -0.028 RESID 161 (K): CA 58.220 58.220 55.820 2.400 RESID 161 (K): CB 33.830 33.830 33.036 0.794 RESID 161 (K): H 8.990 8.990 8.517 0.473 N HA C CA CB H RESID 99 (M): ----- 0.306 ----- -1.296 0.475 ----- RESID 100 (G): 4.948 ----- ----- 1.043 ----- 0.926 RESID 101 (P): ----- -0.174 ----- 0.742 -0.472 ----- RESID 102 (K): -2.267 -0.152 ----- 0.598 -1.645 0.254 RESID 103 (D): -0.351 0.164 ----- -1.462 0.286 -0.429 RESID 104 (I): 0.068 -0.052 ----- 0.466 -0.780 0.460 RESID 105 (V): 0.122 -0.256 ----- 0.925 -0.406 -0.144 RESID 106 (D): -1.860 0.042 ----- -0.398 0.572 0.031 RESID 107 (P): ----- -0.171 ----- 0.613 1.941 ----- RESID 108 (A): -1.873 0.051 ----- -1.368 -0.324 0.653 RESID 109 (T): 0.715 -0.367 ----- 0.785 0.300 -0.446 RESID 110 (P): ----- -0.046 ----- -0.730 -1.190 ----- RESID 111 (Y): 3.029 0.025 ----- -0.044 -0.171 0.910 RESID 112 (P): ----- -0.228 ----- 0.675 -0.116 ----- RESID 113 (G): 0.455 ----- ----- -0.236 ----- 0.677 RESID 114 (D): 0.992 -0.030 ----- 1.813 -0.154 0.827 RESID 115 (K): 3.635 0.273 ----- 0.653 -0.462 0.202 RESID 116 (V): -1.398 0.720 ----- -1.220 0.885 0.295 RESID 117 (I): -3.576 0.186 ----- -0.651 0.009 0.387 RESID 118 (I): 0.237 0.134 ----- 0.529 -1.550 0.240 RESID 119 (T): 1.500 -0.010 ----- 0.255 -0.804 0.493 RESID 120 (E): -1.768 0.199 ----- -0.070 1.776 0.058 RESID 121 (G): -2.023 ----- ----- 0.085 ----- 0.606 RESID 122 (A): 0.962 -0.251 ----- 0.789 -0.247 0.304 RESID 123 (F): -2.917 0.279 ----- -0.613 -0.436 1.307 RESID 124 (E): -0.855 -0.680 ----- 0.897 -0.976 -0.497 RESID 125 (G): -0.127 ----- ----- -0.010 ----- 0.144 RESID 126 (F): -0.551 -0.154 ----- 1.380 -1.614 0.713 RESID 127 (Q): -1.560 -0.058 ----- -0.554 -0.154 -0.091 RESID 128 (A): 0.053 -0.389 ----- 0.552 2.155 -0.008 RESID 129 (I): 0.013 -0.090 ----- 1.240 0.865 0.474 RESID 130 (F): 0.764 -0.444 ----- -0.421 1.473 0.702 RESID 131 (T): 3.861 0.236 ----- -0.169 -0.574 -1.275 RESID 132 (E): -4.016 0.080 ----- -1.111 -1.893 -1.040 RESID 133 (P): ----- 0.172 ----- 0.999 0.196 ----- RESID 134 (D): 2.253 0.417 ----- -3.256 0.040 0.149 RESID 135 (G): 2.061 ----- ----- -0.457 ----- 0.765 RESID 136 (E): -1.327 0.203 ----- -0.149 0.566 -0.085 RESID 137 (A): -2.497 0.502 ----- -1.850 2.247 0.754 RESID 138 (R): 0.783 0.599 ----- -0.467 2.061 -1.020 RESID 139 (S): 0.583 0.048 ----- 1.565 1.188 1.066 RESID 140 (M): -0.801 0.360 ----- -1.604 -2.506 0.478 RESID 141 (L): 2.692 0.181 ----- -1.358 -0.295 0.467 RESID 142 (L): -0.775 0.226 ----- -0.009 -0.194 0.830 RESID 143 (L): 1.793 0.004 ----- 1.143 1.740 0.919 RESID 144 (N): -1.561 0.010 ----- 0.660 -0.017 0.211 RESID 145 (L): 2.472 -0.131 ----- 0.434 -1.104 0.218 RESID 146 (I): 0.814 -0.283 ----- 1.630 -2.856 0.169 RESID 147 (N): -2.156 -0.187 ----- -0.719 -1.006 0.315 RESID 148 (K): -0.221 0.084 ----- 0.125 -1.161 -0.313 RESID 149 (E): 0.186 0.601 ----- -0.624 0.692 -0.083 RESID 150 (I): 1.427 -0.175 ----- -0.256 -0.459 0.076 RESID 151 (K): 2.419 0.562 ----- -0.106 -0.853 0.021 RESID 152 (H): 1.913 -0.023 ----- -0.069 2.047 0.591 RESID 153 (S): -0.814 0.642 ----- -0.799 -1.258 0.094 RESID 154 (V): 4.628 0.034 ----- 1.106 0.011 1.080 RESID 155 (K): -0.759 -0.054 ----- 1.351 0.396 0.547 RESID 156 (N): 2.170 0.968 ----- -0.314 -1.736 0.106 RESID 157 (T): -3.834 -0.041 ----- -1.726 -0.533 -0.992 RESID 158 (E): -1.145 -0.007 ----- -1.890 -1.776 0.133 RESID 159 (F): -2.029 0.559 ----- 0.264 0.854 -0.182 RESID 160 (R): -1.348 0.100 ----- -0.285 -1.683 -0.022 RESID 161 (K): 0.073 -0.028 ----- 2.400 0.794 0.473 DATA CS_STAT_INFO N RMS: 2.028 ppm Count: 57 Average Difference: -0.056 +/- 2.045 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 69 Average Difference: -0.097 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 64 Average Difference: 0.033 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 59 Average Difference: 0.120 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 57 Average Difference: -0.237 +/- 0.542 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.466 -0.106 RESID 98 (A): CA 52.640 52.640 51.838 0.802 RESID 98 (A): CB 19.420 19.420 19.860 -0.440 RESID 99 (M): HA 4.560 4.560 4.252 0.308 RESID 99 (M): CA 55.230 55.230 56.314 -1.084 RESID 99 (M): CB 33.160 33.160 32.776 0.384 RESID 100 (G): N 110.830 110.830 107.402 3.428 RESID 100 (G): CA 44.610 44.610 43.903 0.707 RESID 100 (G): H 8.390 8.390 8.108 0.282 RESID 101 (P): HA 4.410 4.410 4.518 -0.108 RESID 101 (P): CA 63.430 63.430 62.708 0.722 RESID 101 (P): CB 32.210 32.210 32.841 -0.631 RESID 102 (K): N 120.350 120.350 122.267 -1.917 RESID 102 (K): HA 4.320 4.320 4.411 -0.091 RESID 102 (K): CA 56.260 56.260 56.045 0.215 RESID 102 (K): CB 33.000 33.000 33.127 -0.127 RESID 102 (K): H 8.420 8.420 8.310 0.110 RESID 103 (D): N 120.730 120.730 122.561 -1.831 RESID 103 (D): HA 4.590 4.590 4.393 0.197 RESID 103 (D): CA 54.550 54.550 56.304 -1.754 RESID 103 (D): CB 41.310 41.310 40.447 0.863 RESID 103 (D): H 8.190 8.190 8.717 -0.527 RESID 104 (I): N 120.470 120.470 118.326 2.144 RESID 104 (I): HA 4.170 4.170 3.879 0.291 RESID 104 (I): CA 60.950 60.950 63.005 -2.055 RESID 104 (I): CB 38.840 38.840 38.369 0.471 RESID 104 (I): H 7.970 7.970 7.688 0.282 RESID 105 (V): N 124.660 124.660 115.075 9.585 RESID 105 (V): HA 4.090 4.090 4.297 -0.207 RESID 105 (V): CA 61.970 61.970 59.973 1.997 RESID 105 (V): CB 32.920 32.920 33.866 -0.946 RESID 105 (V): H 8.170 8.170 7.488 0.682 RESID 106 (D): N 126.470 126.470 120.995 5.475 RESID 106 (D): HA 4.870 4.870 4.904 -0.034 RESID 106 (D): CA 52.030 52.030 50.971 1.059 RESID 106 (D): CB 41.590 41.590 40.748 0.842 RESID 106 (D): H 8.480 8.480 8.325 0.155 RESID 107 (P): HA 4.410 4.410 4.472 -0.062 RESID 107 (P): CA 63.780 63.780 62.432 1.348 RESID 107 (P): CB 32.180 32.180 30.874 1.306 RESID 108 (A): N 122.170 122.170 122.876 -0.706 RESID 108 (A): HA 4.320 4.320 4.469 -0.149 RESID 108 (A): CA 52.370 52.370 52.260 0.110 RESID 108 (A): CB 19.330 19.330 19.712 -0.382 RESID 108 (A): H 8.410 8.410 7.511 0.899 RESID 109 (T): N 117.030 117.030 117.906 -0.876 RESID 109 (T): HA 4.270 4.270 4.274 -0.004 RESID 109 (T): CA 60.620 60.620 60.901 -0.281 RESID 109 (T): CB 70.150 70.150 68.827 1.323 RESID 109 (T): H 7.750 7.750 7.520 0.230 RESID 110 (P): HA 4.450 4.450 4.064 0.386 RESID 110 (P): CA 62.100 62.100 62.431 -0.331 RESID 110 (P): CB 31.430 31.430 31.779 -0.349 RESID 111 (Y): N 123.250 123.250 123.954 -0.704 RESID 111 (Y): HA 4.770 4.770 4.483 0.287 RESID 111 (Y): CA 55.620 55.620 56.152 -0.532 RESID 111 (Y): CB 39.240 39.240 37.686 1.554 RESID 111 (Y): H 9.110 9.110 8.145 0.965 RESID 112 (P): HA 4.130 4.130 4.285 -0.155 RESID 112 (P): CA 64.710 64.710 63.557 1.153 RESID 112 (P): CB 31.530 31.530 31.451 0.080 RESID 113 (G): N 114.380 114.380 114.707 -0.327 RESID 113 (G): CA 44.930 44.930 44.914 0.016 RESID 113 (G): H 9.260 9.260 8.566 0.694 RESID 114 (D): N 122.360 122.360 122.708 -0.348 RESID 114 (D): HA 4.710 4.710 4.761 -0.051 RESID 114 (D): CA 55.410 55.410 54.869 0.541 RESID 114 (D): CB 41.600 41.600 41.700 -0.100 RESID 114 (D): H 8.760 8.760 7.887 0.873 RESID 115 (K): N 120.640 120.640 120.107 0.533 RESID 115 (K): HA 4.990 4.990 4.773 0.217 RESID 115 (K): CA 56.370 56.370 56.804 -0.434 RESID 115 (K): CB 33.540 33.540 33.432 0.108 RESID 115 (K): H 8.490 8.490 8.672 -0.182 RESID 116 (V): N 116.490 116.490 118.215 -1.725 RESID 116 (V): HA 5.240 5.240 4.706 0.534 RESID 116 (V): CA 58.300 58.300 59.222 -0.922 RESID 116 (V): CB 36.040 36.040 34.980 1.060 RESID 116 (V): H 9.170 9.170 9.071 0.099 RESID 117 (I): N 118.710 118.710 123.706 -4.996 RESID 117 (I): HA 5.130 5.130 4.914 0.216 RESID 117 (I): CA 57.800 57.800 58.392 -0.592 RESID 117 (I): CB 42.470 42.470 42.532 -0.062 RESID 117 (I): H 9.200 9.200 8.144 1.056 RESID 118 (I): N 128.230 128.230 126.395 1.835 RESID 118 (I): HA 4.620 4.620 4.504 0.116 RESID 118 (I): CA 62.150 62.150 60.388 1.762 RESID 118 (I): CB 37.210 37.210 36.965 0.245 RESID 118 (I): H 8.450 8.450 8.161 0.289 RESID 119 (T): N 120.310 120.310 116.389 3.921 RESID 119 (T): HA 4.530 4.530 4.571 -0.041 RESID 119 (T): CA 62.520 62.520 61.628 0.892 RESID 119 (T): CB 69.070 69.070 70.121 -1.051 RESID 119 (T): H 9.300 9.300 8.563 0.737 RESID 120 (E): N 119.290 119.290 120.543 -1.253 RESID 120 (E): HA 4.750 4.750 4.559 0.191 RESID 120 (E): CA 55.440 55.440 55.984 -0.544 RESID 120 (E): CB 34.540 34.540 33.390 1.150 RESID 120 (E): H 7.550 7.550 7.545 0.005 RESID 121 (G): N 107.370 107.370 108.596 -1.226 RESID 121 (G): CA 44.720 44.720 44.578 0.142 RESID 121 (G): H 8.720 8.720 8.279 0.441 RESID 122 (A): N 124.040 124.040 122.591 1.449 RESID 122 (A): HA 3.870 3.870 4.188 -0.318 RESID 122 (A): CA 54.750 54.750 53.773 0.977 RESID 122 (A): CB 18.390 18.390 18.669 -0.279 RESID 122 (A): H 8.710 8.710 8.360 0.350 RESID 123 (F): N 114.380 114.380 117.438 -3.058 RESID 123 (F): HA 4.470 4.470 4.553 -0.083 RESID 123 (F): CA 56.270 56.270 56.999 -0.730 RESID 123 (F): CB 37.990 37.990 38.587 -0.597 RESID 123 (F): H 9.010 9.010 7.735 1.275 RESID 124 (E): N 119.730 119.730 120.530 -0.800 RESID 124 (E): HA 3.440 3.440 4.075 -0.635 RESID 124 (E): CA 58.910 58.910 58.147 0.763 RESID 124 (E): CB 29.120 29.120 29.831 -0.711 RESID 124 (E): H 7.230 7.230 7.739 -0.509 RESID 125 (G): N 114.210 114.210 114.390 -0.180 RESID 125 (G): CA 45.120 45.120 44.875 0.245 RESID 125 (G): H 8.970 8.970 8.603 0.367 RESID 126 (F): N 120.870 120.870 121.465 -0.595 RESID 126 (F): HA 4.620 4.620 4.732 -0.112 RESID 126 (F): CA 58.620 58.620 57.614 1.006 RESID 126 (F): CB 38.960 38.960 40.646 -1.686 RESID 126 (F): H 8.520 8.520 7.756 0.764 RESID 127 (Q): N 119.760 119.760 121.945 -2.185 RESID 127 (Q): HA 5.190 5.190 5.184 0.006 RESID 127 (Q): CA 55.020 55.020 55.480 -0.460 RESID 127 (Q): CB 30.390 30.390 30.423 -0.033 RESID 127 (Q): H 8.680 8.680 8.804 -0.124 RESID 128 (A): N 123.160 123.160 125.500 -2.340 RESID 128 (A): HA 5.010 5.010 5.530 -0.520 RESID 128 (A): CA 50.570 50.570 49.587 0.982 RESID 128 (A): CB 25.070 25.070 23.045 2.025 RESID 128 (A): H 8.970 8.970 9.126 -0.156 RESID 129 (I): N 118.580 118.580 118.110 0.470 RESID 129 (I): HA 4.890 4.890 4.996 -0.106 RESID 129 (I): CA 58.850 58.850 57.443 1.407 RESID 129 (I): CB 40.780 40.780 40.749 0.031 RESID 129 (I): H 8.350 8.350 7.882 0.468 RESID 130 (F): N 127.460 127.460 126.516 0.944 RESID 130 (F): HA 4.310 4.310 4.597 -0.287 RESID 130 (F): CA 58.530 58.530 59.498 -0.968 RESID 130 (F): CB 39.280 39.280 37.912 1.368 RESID 130 (F): H 9.100 9.100 8.393 0.707 RESID 131 (T): N 120.740 120.740 117.860 2.880 RESID 131 (T): HA 4.510 4.510 4.180 0.330 RESID 131 (T): CA 63.180 63.180 63.990 -0.810 RESID 131 (T): CB 69.170 69.170 69.620 -0.450 RESID 131 (T): H 7.860 7.860 8.642 -0.782 RESID 132 (E): N 116.170 116.170 120.254 -4.084 RESID 132 (E): HA 4.570 4.570 4.628 -0.058 RESID 132 (E): CA 54.720 54.720 55.235 -0.515 RESID 132 (E): CB 29.420 29.420 30.833 -1.413 RESID 132 (E): H 6.760 6.760 7.626 -0.866 RESID 133 (P): HA 4.780 4.780 4.740 0.040 RESID 133 (P): CA 63.560 63.560 62.823 0.737 RESID 133 (P): CB 32.690 32.690 32.816 -0.126 RESID 134 (D): N 123.840 123.840 122.437 1.403 RESID 134 (D): HA 4.900 4.900 4.481 0.419 RESID 134 (D): CA 52.270 52.270 54.164 -1.894 RESID 134 (D): CB 41.480 41.480 41.044 0.436 RESID 134 (D): H 8.650 8.650 8.610 0.040 RESID 135 (G): N 108.760 108.760 107.835 0.925 RESID 135 (G): CA 44.790 44.790 45.251 -0.461 RESID 135 (G): H 8.100 8.100 7.286 0.814 RESID 136 (E): N 117.700 117.700 118.351 -0.651 RESID 136 (E): HA 4.210 4.210 4.094 0.116 RESID 136 (E): CA 58.100 58.100 58.391 -0.291 RESID 136 (E): CB 30.390 30.390 30.043 0.347 RESID 136 (E): H 8.470 8.470 8.567 -0.097 RESID 137 (A): N 119.360 119.360 121.774 -2.414 RESID 137 (A): HA 4.680 4.680 4.170 0.510 RESID 137 (A): CA 52.070 52.070 54.031 -1.961 RESID 137 (A): CB 21.170 21.170 19.132 2.038 RESID 137 (A): H 8.730 8.730 7.985 0.745 RESID 138 (R): N 117.660 117.660 117.113 0.547 RESID 138 (R): HA 5.110 5.110 4.543 0.567 RESID 138 (R): CA 55.070 55.070 55.318 -0.248 RESID 138 (R): CB 34.990 34.990 33.036 1.954 RESID 138 (R): H 7.050 7.050 8.209 -1.159 RESID 139 (S): N 115.710 115.710 115.202 0.508 RESID 139 (S): HA 4.870 4.870 4.914 -0.044 RESID 139 (S): CA 59.150 59.150 57.530 1.620 RESID 139 (S): CB 67.990 67.990 66.808 1.182 RESID 139 (S): H 9.380 9.380 8.833 0.547 RESID 140 (M): N 120.590 120.590 121.580 -0.990 RESID 140 (M): HA 4.870 4.870 4.481 0.389 RESID 140 (M): CA 53.450 53.450 53.903 -0.453 RESID 140 (M): CB 30.700 30.700 32.300 -1.600 RESID 140 (M): H 9.140 9.140 8.773 0.367 RESID 141 (L): N 127.060 127.060 123.946 3.114 RESID 141 (L): HA 4.990 4.990 4.807 0.183 RESID 141 (L): CA 52.270 52.270 53.716 -1.446 RESID 141 (L): CB 44.210 44.210 45.165 -0.955 RESID 141 (L): H 8.930 8.930 8.178 0.752 RESID 142 (L): N 122.560 122.560 124.063 -1.503 RESID 142 (L): HA 4.900 4.900 4.645 0.255 RESID 142 (L): CA 53.650 53.650 53.940 -0.290 RESID 142 (L): CB 43.880 43.880 43.955 -0.075 RESID 142 (L): H 9.150 9.150 7.887 1.263 RESID 143 (L): N 129.210 129.210 126.631 2.579 RESID 143 (L): HA 4.550 4.550 4.545 0.005 RESID 143 (L): CA 55.150 55.150 53.327 1.823 RESID 143 (L): CB 44.330 44.330 41.680 2.650 RESID 143 (L): H 9.250 9.250 8.135 1.115 RESID 144 (N): N 120.920 120.920 123.131 -2.211 RESID 144 (N): HA 4.990 4.990 5.041 -0.051 RESID 144 (N): CA 52.910 52.910 53.003 -0.093 RESID 144 (N): CB 39.020 39.020 39.505 -0.485 RESID 144 (N): H 8.750 8.750 8.030 0.720 RESID 145 (L): N 125.560 125.560 123.014 2.546 RESID 145 (L): HA 4.660 4.660 4.820 -0.160 RESID 145 (L): CA 53.700 53.700 53.859 -0.160 RESID 145 (L): CB 42.100 42.100 44.854 -2.754 RESID 145 (L): H 8.360 8.360 7.897 0.463 RESID 146 (I): N 119.420 119.420 116.983 2.437 RESID 146 (I): HA 3.630 3.630 3.969 -0.339 RESID 146 (I): CA 64.560 64.560 63.040 1.520 RESID 146 (I): CB 35.570 35.570 38.146 -2.576 RESID 146 (I): H 8.620 8.620 8.498 0.122 RESID 147 (N): N 116.700 116.700 118.244 -1.544 RESID 147 (N): HA 4.620 4.620 4.775 -0.155 RESID 147 (N): CA 53.700 53.700 53.459 0.242 RESID 147 (N): CB 38.310 38.310 39.146 -0.836 RESID 147 (N): H 8.590 8.590 8.194 0.396 RESID 148 (K): N 117.610 117.610 119.006 -1.396 RESID 148 (K): HA 4.510 4.510 4.441 0.069 RESID 148 (K): CA 55.480 55.480 55.693 -0.213 RESID 148 (K): CB 34.730 34.730 34.703 0.027 RESID 148 (K): H 7.490 7.490 7.739 -0.249 RESID 149 (E): N 121.920 121.920 124.554 -2.634 RESID 149 (E): HA 5.070 5.070 4.453 0.617 RESID 149 (E): CA 55.350 55.350 56.523 -1.173 RESID 149 (E): CB 31.640 31.640 30.749 0.891 RESID 149 (E): H 8.370 8.370 8.602 -0.232 RESID 150 (I): N 121.390 121.390 118.954 2.436 RESID 150 (I): HA 4.510 4.510 4.684 -0.174 RESID 150 (I): CA 59.350 59.350 59.216 0.134 RESID 150 (I): CB 41.700 41.700 41.864 -0.164 RESID 150 (I): H 8.620 8.620 8.617 0.003 RESID 151 (K): N 125.050 125.050 121.379 3.671 RESID 151 (K): HA 5.160 5.160 4.536 0.624 RESID 151 (K): CA 55.180 55.180 55.148 0.032 RESID 151 (K): CB 33.670 33.670 34.509 -0.839 RESID 151 (K): H 8.340 8.340 8.335 0.005 RESID 152 (H): N 125.550 125.550 123.885 1.665 RESID 152 (H): HA 4.730 4.730 4.631 0.099 RESID 152 (H): CA 55.490 55.490 55.402 0.088 RESID 152 (H): CB 35.670 35.670 33.057 2.613 RESID 152 (H): H 9.100 9.100 8.461 0.639 RESID 153 (S): N 119.920 119.920 119.545 0.375 RESID 153 (S): HA 5.060 5.060 4.492 0.568 RESID 153 (S): CA 57.050 57.050 58.294 -1.244 RESID 153 (S): CB 62.510 62.510 63.500 -0.990 RESID 153 (S): H 8.100 8.100 7.735 0.365 RESID 154 (V): N 129.400 129.400 125.031 4.369 RESID 154 (V): HA 4.560 4.560 4.500 0.060 RESID 154 (V): CA 60.640 60.640 59.479 1.161 RESID 154 (V): CB 35.610 35.610 36.259 -0.649 RESID 154 (V): H 9.290 9.290 8.515 0.775 RESID 155 (K): N 124.780 124.780 126.236 -1.456 RESID 155 (K): HA 4.380 4.380 4.495 -0.115 RESID 155 (K): CA 58.280 58.280 56.825 1.456 RESID 155 (K): CB 33.620 33.620 33.220 0.400 RESID 155 (K): H 8.780 8.780 8.169 0.611 RESID 156 (N): N 122.160 122.160 119.574 2.586 RESID 156 (N): HA 4.550 4.550 3.456 1.094 RESID 156 (N): CA 55.300 55.300 55.852 -0.552 RESID 156 (N): CB 36.920 36.920 38.691 -1.771 RESID 156 (N): H 8.480 8.480 8.482 -0.002 RESID 157 (T): N 104.530 104.530 109.168 -4.638 RESID 157 (T): HA 4.190 4.190 4.103 0.087 RESID 157 (T): CA 62.070 62.070 64.133 -2.063 RESID 157 (T): CB 68.360 68.360 68.998 -0.638 RESID 157 (T): H 7.060 7.060 8.082 -1.022 RESID 158 (E): N 119.560 119.560 119.791 -0.231 RESID 158 (E): HA 4.320 4.320 4.649 -0.329 RESID 158 (E): CA 56.260 56.260 57.902 -1.642 RESID 158 (E): CB 29.100 29.100 30.854 -1.754 RESID 158 (E): H 7.990 7.990 7.742 0.248 RESID 159 (F): N 111.580 111.580 114.301 -2.721 RESID 159 (F): HA 5.660 5.660 5.108 0.552 RESID 159 (F): CA 56.060 56.060 55.474 0.586 RESID 159 (F): CB 42.290 42.290 42.048 0.242 RESID 159 (F): H 7.070 7.070 7.176 -0.106 RESID 160 (R): N 116.430 116.430 121.554 -5.124 RESID 160 (R): HA 4.740 4.740 4.620 0.120 RESID 160 (R): CA 53.860 53.860 54.068 -0.208 RESID 160 (R): CB 33.740 33.740 34.791 -1.051 RESID 160 (R): H 8.950 8.950 8.246 0.704 RESID 161 (K): N 123.140 123.140 125.053 -1.913 RESID 161 (K): HA 4.380 4.380 4.427 -0.047 RESID 161 (K): CA 58.220 58.220 56.617 1.603 RESID 161 (K): CB 33.830 33.830 33.104 0.726 RESID 161 (K): H 8.990 8.990 8.564 0.426 N HA C CA CB H RESID 99 (M): ----- 0.308 ----- -1.084 0.384 ----- RESID 100 (G): 3.428 ----- ----- 0.707 ----- 0.282 RESID 101 (P): ----- -0.108 ----- 0.722 -0.631 ----- RESID 102 (K): -1.917 -0.091 ----- 0.215 -0.127 0.110 RESID 103 (D): -1.831 0.197 ----- -1.754 0.863 -0.527 RESID 104 (I): 2.144 0.291 ----- -2.055 0.471 0.282 RESID 105 (V): 9.585 -0.207 ----- 1.997 -0.946 0.682 RESID 106 (D): 5.475 -0.034 ----- 1.059 0.842 0.155 RESID 107 (P): ----- -0.062 ----- 1.348 1.306 ----- RESID 108 (A): -0.706 -0.149 ----- 0.110 -0.382 0.899 RESID 109 (T): -0.876 -0.004 ----- -0.281 1.323 0.230 RESID 110 (P): ----- 0.386 ----- -0.331 -0.349 ----- RESID 111 (Y): -0.704 0.287 ----- -0.532 1.554 0.965 RESID 112 (P): ----- -0.155 ----- 1.153 0.080 ----- RESID 113 (G): -0.327 ----- ----- 0.016 ----- 0.694 RESID 114 (D): -0.348 -0.051 ----- 0.541 -0.100 0.873 RESID 115 (K): 0.533 0.217 ----- -0.434 0.108 -0.182 RESID 116 (V): -1.725 0.534 ----- -0.922 1.060 0.099 RESID 117 (I): -4.996 0.216 ----- -0.592 -0.062 1.056 RESID 118 (I): 1.835 0.116 ----- 1.762 0.245 0.289 RESID 119 (T): 3.921 -0.041 ----- 0.892 -1.051 0.737 RESID 120 (E): -1.253 0.191 ----- -0.544 1.150 0.005 RESID 121 (G): -1.226 ----- ----- 0.142 ----- 0.441 RESID 122 (A): 1.449 -0.318 ----- 0.977 -0.279 0.350 RESID 123 (F): -3.058 -0.083 ----- -0.730 -0.597 1.275 RESID 124 (E): -0.800 -0.635 ----- 0.763 -0.711 -0.509 RESID 125 (G): -0.180 ----- ----- 0.245 ----- 0.367 RESID 126 (F): -0.595 -0.112 ----- 1.006 -1.686 0.764 RESID 127 (Q): -2.185 0.006 ----- -0.460 -0.033 -0.124 RESID 128 (A): -2.340 -0.520 ----- 0.982 2.025 -0.156 RESID 129 (I): 0.470 -0.106 ----- 1.407 0.031 0.468 RESID 130 (F): 0.944 -0.287 ----- -0.968 1.368 0.707 RESID 131 (T): 2.880 0.330 ----- -0.810 -0.450 -0.782 RESID 132 (E): -4.084 -0.058 ----- -0.515 -1.413 -0.866 RESID 133 (P): ----- 0.040 ----- 0.737 -0.126 ----- RESID 134 (D): 1.403 0.419 ----- -1.894 0.436 0.040 RESID 135 (G): 0.925 ----- ----- -0.461 ----- 0.814 RESID 136 (E): -0.651 0.116 ----- -0.291 0.347 -0.097 RESID 137 (A): -2.414 0.510 ----- -1.961 2.038 0.745 RESID 138 (R): 0.547 0.567 ----- -0.248 1.954 -1.159 RESID 139 (S): 0.508 -0.044 ----- 1.620 1.182 0.547 RESID 140 (M): -0.990 0.389 ----- -0.453 -1.600 0.367 RESID 141 (L): 3.114 0.183 ----- -1.446 -0.955 0.752 RESID 142 (L): -1.503 0.255 ----- -0.290 -0.075 1.263 RESID 143 (L): 2.579 0.005 ----- 1.823 2.650 1.115 RESID 144 (N): -2.211 -0.051 ----- -0.093 -0.485 0.720 RESID 145 (L): 2.546 -0.160 ----- -0.160 -2.754 0.463 RESID 146 (I): 2.437 -0.339 ----- 1.520 -2.576 0.122 RESID 147 (N): -1.544 -0.155 ----- 0.242 -0.836 0.396 RESID 148 (K): -1.396 0.069 ----- -0.213 0.027 -0.249 RESID 149 (E): -2.634 0.617 ----- -1.173 0.891 -0.232 RESID 150 (I): 2.436 -0.174 ----- 0.134 -0.164 0.003 RESID 151 (K): 3.671 0.624 ----- 0.032 -0.839 0.005 RESID 152 (H): 1.665 0.099 ----- 0.088 2.613 0.639 RESID 153 (S): 0.375 0.568 ----- -1.244 -0.990 0.365 RESID 154 (V): 4.369 0.060 ----- 1.161 -0.649 0.775 RESID 155 (K): -1.456 -0.115 ----- 1.456 0.400 0.611 RESID 156 (N): 2.586 1.094 ----- -0.552 -1.771 -0.002 RESID 157 (T): -4.638 0.087 ----- -2.063 -0.638 -1.022 RESID 158 (E): -0.231 -0.329 ----- -1.642 -1.754 0.248 RESID 159 (F): -2.721 0.552 ----- 0.586 0.242 -0.106 RESID 160 (R): -5.124 0.120 ----- -0.208 -1.051 0.704 RESID 161 (K): -1.913 -0.047 ----- 1.603 0.726 0.426 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 57 Average Difference: -0.057 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 69 Average Difference: -0.102 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 64 Average Difference: -0.023 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 59 Average Difference: 0.003 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 57 Average Difference: -0.295 +/- 0.544 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.492 -0.132 RESID 98 (A): CA 52.640 52.640 52.085 0.555 RESID 98 (A): CB 19.420 19.420 19.726 -0.306 RESID 99 (M): HA 4.560 4.560 4.211 0.349 RESID 99 (M): CA 55.230 55.230 56.366 -1.136 RESID 99 (M): CB 33.160 33.160 32.786 0.374 RESID 100 (G): N 110.830 110.830 107.722 3.108 RESID 100 (G): CA 44.610 44.610 43.784 0.826 RESID 100 (G): H 8.390 8.390 7.835 0.555 RESID 101 (P): HA 4.410 4.410 4.487 -0.077 RESID 101 (P): CA 63.430 63.430 62.939 0.491 RESID 101 (P): CB 32.210 32.210 32.442 -0.232 RESID 102 (K): N 120.350 120.350 122.298 -1.948 RESID 102 (K): HA 4.320 4.320 4.505 -0.185 RESID 102 (K): CA 56.260 56.260 55.476 0.784 RESID 102 (K): CB 33.000 33.000 33.728 -0.728 RESID 102 (K): H 8.420 8.420 8.271 0.149 RESID 103 (D): N 120.730 120.730 121.512 -0.782 RESID 103 (D): HA 4.590 4.590 4.646 -0.056 RESID 103 (D): CA 54.550 54.550 53.607 0.943 RESID 103 (D): CB 41.310 41.310 41.614 -0.304 RESID 103 (D): H 8.190 8.190 8.488 -0.298 RESID 104 (I): N 120.470 120.470 122.481 -2.011 RESID 104 (I): HA 4.170 4.170 3.980 0.190 RESID 104 (I): CA 60.950 60.950 62.471 -1.521 RESID 104 (I): CB 38.840 38.840 38.571 0.269 RESID 104 (I): H 7.970 7.970 8.522 -0.552 RESID 105 (V): N 124.660 124.660 119.790 4.870 RESID 105 (V): HA 4.090 4.090 4.142 -0.052 RESID 105 (V): CA 61.970 61.970 61.554 0.416 RESID 105 (V): CB 32.920 32.920 34.103 -1.183 RESID 105 (V): H 8.170 8.170 7.589 0.581 RESID 106 (D): N 126.470 126.470 127.884 -1.414 RESID 106 (D): HA 4.870 4.870 4.889 -0.019 RESID 106 (D): CA 52.030 52.030 52.109 -0.079 RESID 106 (D): CB 41.590 41.590 41.454 0.136 RESID 106 (D): H 8.480 8.480 8.527 -0.047 RESID 107 (P): HA 4.410 4.410 4.437 -0.027 RESID 107 (P): CA 63.780 63.780 62.688 1.093 RESID 107 (P): CB 32.180 32.180 30.256 1.924 RESID 108 (A): N 122.170 122.170 124.836 -2.666 RESID 108 (A): HA 4.320 4.320 4.112 0.208 RESID 108 (A): CA 52.370 52.370 53.888 -1.518 RESID 108 (A): CB 19.330 19.330 18.949 0.381 RESID 108 (A): H 8.410 8.410 8.275 0.135 RESID 109 (T): N 117.030 117.030 115.677 1.353 RESID 109 (T): HA 4.270 4.270 4.397 -0.127 RESID 109 (T): CA 60.620 60.620 60.897 -0.277 RESID 109 (T): CB 70.150 70.150 69.079 1.071 RESID 109 (T): H 7.750 7.750 7.938 -0.188 RESID 110 (P): HA 4.450 4.450 4.397 0.053 RESID 110 (P): CA 62.100 62.100 62.778 -0.678 RESID 110 (P): CB 31.430 31.430 32.631 -1.201 RESID 111 (Y): N 123.250 123.250 119.877 3.373 RESID 111 (Y): HA 4.770 4.770 4.768 0.002 RESID 111 (Y): CA 55.620 55.620 55.215 0.405 RESID 111 (Y): CB 39.240 39.240 38.413 0.827 RESID 111 (Y): H 9.110 9.110 8.394 0.716 RESID 112 (P): HA 4.130 4.130 4.450 -0.320 RESID 112 (P): CA 64.710 64.710 63.799 0.911 RESID 112 (P): CB 31.530 31.530 31.720 -0.190 RESID 113 (G): N 114.380 114.380 114.498 -0.118 RESID 113 (G): CA 44.930 44.930 44.990 -0.060 RESID 113 (G): H 9.260 9.260 8.574 0.686 RESID 114 (D): N 122.360 122.360 121.214 1.146 RESID 114 (D): HA 4.710 4.710 4.609 0.101 RESID 114 (D): CA 55.410 55.410 53.899 1.511 RESID 114 (D): CB 41.600 41.600 41.805 -0.205 RESID 114 (D): H 8.760 8.760 7.868 0.892 RESID 115 (K): N 120.640 120.640 117.974 2.666 RESID 115 (K): HA 4.990 4.990 4.835 0.155 RESID 115 (K): CA 56.370 56.370 55.432 0.938 RESID 115 (K): CB 33.540 33.540 34.054 -0.514 RESID 115 (K): H 8.490 8.490 8.463 0.027 RESID 116 (V): N 116.490 116.490 117.781 -1.291 RESID 116 (V): HA 5.240 5.240 4.555 0.685 RESID 116 (V): CA 58.300 58.300 59.799 -1.499 RESID 116 (V): CB 36.040 36.040 35.264 0.777 RESID 116 (V): H 9.170 9.170 8.996 0.174 RESID 117 (I): N 118.710 118.710 123.881 -5.171 RESID 117 (I): HA 5.130 5.130 4.704 0.426 RESID 117 (I): CA 57.800 57.800 58.370 -0.570 RESID 117 (I): CB 42.470 42.470 42.309 0.161 RESID 117 (I): H 9.200 9.200 8.789 0.411 RESID 118 (I): N 128.230 128.230 127.662 0.568 RESID 118 (I): HA 4.620 4.620 4.536 0.084 RESID 118 (I): CA 62.150 62.150 61.812 0.339 RESID 118 (I): CB 37.210 37.210 38.510 -1.300 RESID 118 (I): H 8.450 8.450 8.186 0.264 RESID 119 (T): N 120.310 120.310 118.924 1.386 RESID 119 (T): HA 4.530 4.530 4.570 -0.040 RESID 119 (T): CA 62.520 62.520 62.014 0.506 RESID 119 (T): CB 69.070 69.070 69.814 -0.744 RESID 119 (T): H 9.300 9.300 8.631 0.669 RESID 120 (E): N 119.290 119.290 120.544 -1.254 RESID 120 (E): HA 4.750 4.750 4.612 0.138 RESID 120 (E): CA 55.440 55.440 55.078 0.362 RESID 120 (E): CB 34.540 34.540 33.611 0.929 RESID 120 (E): H 7.550 7.550 7.510 0.040 RESID 121 (G): N 107.370 107.370 107.529 -0.159 RESID 121 (G): CA 44.720 44.720 44.622 0.098 RESID 121 (G): H 8.720 8.720 8.159 0.561 RESID 122 (A): N 124.040 124.040 122.112 1.928 RESID 122 (A): HA 3.870 3.870 4.152 -0.282 RESID 122 (A): CA 54.750 54.750 53.604 1.146 RESID 122 (A): CB 18.390 18.390 18.776 -0.386 RESID 122 (A): H 8.710 8.710 8.265 0.445 RESID 123 (F): N 114.380 114.380 116.999 -2.619 RESID 123 (F): HA 4.470 4.470 4.571 -0.101 RESID 123 (F): CA 56.270 56.270 57.256 -0.986 RESID 123 (F): CB 37.990 37.990 38.551 -0.561 RESID 123 (F): H 9.010 9.010 7.698 1.312 RESID 124 (E): N 119.730 119.730 120.581 -0.851 RESID 124 (E): HA 3.440 3.440 4.162 -0.722 RESID 124 (E): CA 58.910 58.910 58.173 0.737 RESID 124 (E): CB 29.120 29.120 29.931 -0.811 RESID 124 (E): H 7.230 7.230 7.607 -0.377 RESID 125 (G): N 114.210 114.210 114.197 0.013 RESID 125 (G): CA 45.120 45.120 44.920 0.199 RESID 125 (G): H 8.970 8.970 8.672 0.298 RESID 126 (F): N 120.870 120.870 122.014 -1.144 RESID 126 (F): HA 4.620 4.620 4.751 -0.131 RESID 126 (F): CA 58.620 58.620 57.277 1.343 RESID 126 (F): CB 38.960 38.960 40.525 -1.565 RESID 126 (F): H 8.520 8.520 7.680 0.840 RESID 127 (Q): N 119.760 119.760 123.293 -3.533 RESID 127 (Q): HA 5.190 5.190 4.860 0.330 RESID 127 (Q): CA 55.020 55.020 56.176 -1.156 RESID 127 (Q): CB 30.390 30.390 29.826 0.564 RESID 127 (Q): H 8.680 8.680 8.887 -0.207 RESID 128 (A): N 123.160 123.160 125.708 -2.548 RESID 128 (A): HA 5.010 5.010 5.559 -0.549 RESID 128 (A): CA 50.570 50.570 49.388 1.182 RESID 128 (A): CB 25.070 25.070 23.083 1.987 RESID 128 (A): H 8.970 8.970 9.168 -0.198 RESID 129 (I): N 118.580 118.580 118.066 0.514 RESID 129 (I): HA 4.890 4.890 4.810 0.080 RESID 129 (I): CA 58.850 58.850 57.822 1.028 RESID 129 (I): CB 40.780 40.780 40.561 0.219 RESID 129 (I): H 8.350 8.350 7.895 0.455 RESID 130 (F): N 127.460 127.460 126.996 0.464 RESID 130 (F): HA 4.310 4.310 4.713 -0.403 RESID 130 (F): CA 58.530 58.530 58.227 0.303 RESID 130 (F): CB 39.280 39.280 37.408 1.872 RESID 130 (F): H 9.100 9.100 8.395 0.705 RESID 131 (T): N 120.740 120.740 117.389 3.351 RESID 131 (T): HA 4.510 4.510 4.206 0.304 RESID 131 (T): CA 63.180 63.180 63.519 -0.339 RESID 131 (T): CB 69.170 69.170 69.575 -0.405 RESID 131 (T): H 7.860 7.860 8.555 -0.695 RESID 132 (E): N 116.170 116.170 118.702 -2.532 RESID 132 (E): HA 4.570 4.570 4.582 -0.012 RESID 132 (E): CA 54.720 54.720 54.880 -0.160 RESID 132 (E): CB 29.420 29.420 28.895 0.525 RESID 132 (E): H 6.760 6.760 7.668 -0.908 RESID 133 (P): HA 4.780 4.780 4.625 0.155 RESID 133 (P): CA 63.560 63.560 62.676 0.884 RESID 133 (P): CB 32.690 32.690 32.708 -0.018 RESID 134 (D): N 123.840 123.840 121.665 2.175 RESID 134 (D): HA 4.900 4.900 4.452 0.448 RESID 134 (D): CA 52.270 52.270 55.655 -3.385 RESID 134 (D): CB 41.480 41.480 41.420 0.060 RESID 134 (D): H 8.650 8.650 8.493 0.157 RESID 135 (G): N 108.760 108.760 106.372 2.388 RESID 135 (G): CA 44.790 44.790 45.167 -0.377 RESID 135 (G): H 8.100 8.100 7.358 0.742 RESID 136 (E): N 117.700 117.700 118.302 -0.602 RESID 136 (E): HA 4.210 4.210 4.037 0.173 RESID 136 (E): CA 58.100 58.100 58.181 -0.082 RESID 136 (E): CB 30.390 30.390 30.005 0.386 RESID 136 (E): H 8.470 8.470 8.531 -0.061 RESID 137 (A): N 119.360 119.360 122.346 -2.986 RESID 137 (A): HA 4.680 4.680 4.181 0.499 RESID 137 (A): CA 52.070 52.070 54.047 -1.977 RESID 137 (A): CB 21.170 21.170 19.026 2.144 RESID 137 (A): H 8.730 8.730 8.081 0.649 RESID 138 (R): N 117.660 117.660 116.535 1.125 RESID 138 (R): HA 5.110 5.110 4.530 0.580 RESID 138 (R): CA 55.070 55.070 55.446 -0.376 RESID 138 (R): CB 34.990 34.990 32.981 2.009 RESID 138 (R): H 7.050 7.050 8.062 -1.012 RESID 139 (S): N 115.710 115.710 114.723 0.987 RESID 139 (S): HA 4.870 4.870 4.863 0.007 RESID 139 (S): CA 59.150 59.150 57.518 1.632 RESID 139 (S): CB 67.990 67.990 66.853 1.137 RESID 139 (S): H 9.380 9.380 8.974 0.406 RESID 140 (M): N 120.590 120.590 122.084 -1.494 RESID 140 (M): HA 4.870 4.870 4.493 0.377 RESID 140 (M): CA 53.450 53.450 55.358 -1.908 RESID 140 (M): CB 30.700 30.700 33.146 -2.446 RESID 140 (M): H 9.140 9.140 8.675 0.465 RESID 141 (L): N 127.060 127.060 123.014 4.046 RESID 141 (L): HA 4.990 4.990 4.928 0.062 RESID 141 (L): CA 52.270 52.270 53.193 -0.923 RESID 141 (L): CB 44.210 44.210 45.365 -1.155 RESID 141 (L): H 8.930 8.930 8.417 0.513 RESID 142 (L): N 122.560 122.560 124.836 -2.276 RESID 142 (L): HA 4.900 4.900 4.532 0.368 RESID 142 (L): CA 53.650 53.650 54.012 -0.362 RESID 142 (L): CB 43.880 43.880 43.779 0.101 RESID 142 (L): H 9.150 9.150 7.945 1.205 RESID 143 (L): N 129.210 129.210 126.740 2.470 RESID 143 (L): HA 4.550 4.550 4.547 0.003 RESID 143 (L): CA 55.150 55.150 53.365 1.785 RESID 143 (L): CB 44.330 44.330 41.266 3.064 RESID 143 (L): H 9.250 9.250 8.194 1.056 RESID 144 (N): N 120.920 120.920 122.891 -1.971 RESID 144 (N): HA 4.990 4.990 4.732 0.258 RESID 144 (N): CA 52.910 52.910 52.605 0.305 RESID 144 (N): CB 39.020 39.020 39.178 -0.158 RESID 144 (N): H 8.750 8.750 8.110 0.640 RESID 145 (L): N 125.560 125.560 123.441 2.119 RESID 145 (L): HA 4.660 4.660 4.844 -0.184 RESID 145 (L): CA 53.700 53.700 53.522 0.179 RESID 145 (L): CB 42.100 42.100 45.274 -3.174 RESID 145 (L): H 8.360 8.360 8.299 0.061 RESID 146 (I): N 119.420 119.420 120.162 -0.742 RESID 146 (I): HA 3.630 3.630 3.749 -0.119 RESID 146 (I): CA 64.560 64.560 63.702 0.858 RESID 146 (I): CB 35.570 35.570 38.151 -2.581 RESID 146 (I): H 8.620 8.620 8.641 -0.021 RESID 147 (N): N 116.700 116.700 119.611 -2.911 RESID 147 (N): HA 4.620 4.620 4.642 -0.022 RESID 147 (N): CA 53.700 53.700 54.641 -0.941 RESID 147 (N): CB 38.310 38.310 38.410 -0.100 RESID 147 (N): H 8.590 8.590 8.640 -0.050 RESID 148 (K): N 117.610 117.610 115.175 2.435 RESID 148 (K): HA 4.510 4.510 4.486 0.024 RESID 148 (K): CA 55.480 55.480 55.546 -0.066 RESID 148 (K): CB 34.730 34.730 33.949 0.781 RESID 148 (K): H 7.490 7.490 7.540 -0.050 RESID 149 (E): N 121.920 121.920 120.113 1.807 RESID 149 (E): HA 5.070 5.070 4.591 0.479 RESID 149 (E): CA 55.350 55.350 55.840 -0.490 RESID 149 (E): CB 31.640 31.640 30.839 0.801 RESID 149 (E): H 8.370 8.370 8.459 -0.089 RESID 150 (I): N 121.390 121.390 119.767 1.623 RESID 150 (I): HA 4.510 4.510 4.670 -0.160 RESID 150 (I): CA 59.350 59.350 59.374 -0.024 RESID 150 (I): CB 41.700 41.700 41.278 0.422 RESID 150 (I): H 8.620 8.620 8.549 0.071 RESID 151 (K): N 125.050 125.050 120.968 4.082 RESID 151 (K): HA 5.160 5.160 4.563 0.597 RESID 151 (K): CA 55.180 55.180 55.251 -0.070 RESID 151 (K): CB 33.670 33.670 34.519 -0.849 RESID 151 (K): H 8.340 8.340 8.229 0.111 RESID 152 (H): N 125.550 125.550 123.445 2.105 RESID 152 (H): HA 4.730 4.730 4.780 -0.050 RESID 152 (H): CA 55.490 55.490 55.339 0.151 RESID 152 (H): CB 35.670 35.670 33.758 1.912 RESID 152 (H): H 9.100 9.100 8.453 0.647 RESID 153 (S): N 119.920 119.920 119.250 0.670 RESID 153 (S): HA 5.060 5.060 4.340 0.720 RESID 153 (S): CA 57.050 57.050 58.310 -1.260 RESID 153 (S): CB 62.510 62.510 63.734 -1.224 RESID 153 (S): H 8.100 8.100 7.911 0.189 RESID 154 (V): N 129.400 129.400 123.249 6.151 RESID 154 (V): HA 4.560 4.560 4.500 0.060 RESID 154 (V): CA 60.640 60.640 61.108 -0.468 RESID 154 (V): CB 35.610 35.610 36.801 -1.191 RESID 154 (V): H 9.290 9.290 9.229 0.061 RESID 155 (K): N 124.780 124.780 123.758 1.022 RESID 155 (K): HA 4.380 4.380 4.739 -0.359 RESID 155 (K): CA 58.280 58.280 55.843 2.437 RESID 155 (K): CB 33.620 33.620 33.471 0.149 RESID 155 (K): H 8.780 8.780 8.568 0.212 RESID 156 (N): N 122.160 122.160 120.768 1.392 RESID 156 (N): HA 4.550 4.550 3.126 1.424 RESID 156 (N): CA 55.300 55.300 55.941 -0.641 RESID 156 (N): CB 36.920 36.920 37.925 -1.005 RESID 156 (N): H 8.480 8.480 8.697 -0.217 RESID 157 (T): N 104.530 104.530 109.102 -4.572 RESID 157 (T): HA 4.190 4.190 4.126 0.064 RESID 157 (T): CA 62.070 62.070 63.890 -1.820 RESID 157 (T): CB 68.360 68.360 68.577 -0.217 RESID 157 (T): H 7.060 7.060 7.908 -0.848 RESID 158 (E): N 119.560 119.560 120.063 -0.503 RESID 158 (E): HA 4.320 4.320 4.453 -0.133 RESID 158 (E): CA 56.260 56.260 57.973 -1.713 RESID 158 (E): CB 29.100 29.100 31.597 -2.497 RESID 158 (E): H 7.990 7.990 8.339 -0.349 RESID 159 (F): N 111.580 111.580 116.072 -4.492 RESID 159 (F): HA 5.660 5.660 4.916 0.744 RESID 159 (F): CA 56.060 56.060 55.898 0.162 RESID 159 (F): CB 42.290 42.290 41.836 0.455 RESID 159 (F): H 7.070 7.070 7.398 -0.328 RESID 160 (R): N 116.430 116.430 121.951 -5.521 RESID 160 (R): HA 4.740 4.740 4.713 0.027 RESID 160 (R): CA 53.860 53.860 54.237 -0.377 RESID 160 (R): CB 33.740 33.740 34.727 -0.987 RESID 160 (R): H 8.950 8.950 9.324 -0.374 RESID 161 (K): N 123.140 123.140 124.449 -1.309 RESID 161 (K): HA 4.380 4.380 4.371 0.009 RESID 161 (K): CA 58.220 58.220 56.411 1.809 RESID 161 (K): CB 33.830 33.830 33.016 0.814 RESID 161 (K): H 8.990 8.990 8.533 0.457 N HA C CA CB H RESID 99 (M): ----- 0.349 ----- -1.136 0.374 ----- RESID 100 (G): 3.108 ----- ----- 0.826 ----- 0.555 RESID 101 (P): ----- -0.077 ----- 0.491 -0.232 ----- RESID 102 (K): -1.948 -0.185 ----- 0.784 -0.728 0.149 RESID 103 (D): -0.782 -0.056 ----- 0.943 -0.304 -0.298 RESID 104 (I): -2.011 0.190 ----- -1.521 0.269 -0.552 RESID 105 (V): 4.870 -0.052 ----- 0.416 -1.183 0.581 RESID 106 (D): -1.414 -0.019 ----- -0.079 0.136 -0.047 RESID 107 (P): ----- -0.027 ----- 1.093 1.924 ----- RESID 108 (A): -2.666 0.208 ----- -1.518 0.381 0.135 RESID 109 (T): 1.353 -0.127 ----- -0.277 1.071 -0.188 RESID 110 (P): ----- 0.053 ----- -0.678 -1.201 ----- RESID 111 (Y): 3.373 0.002 ----- 0.405 0.827 0.716 RESID 112 (P): ----- -0.320 ----- 0.911 -0.190 ----- RESID 113 (G): -0.118 ----- ----- -0.060 ----- 0.686 RESID 114 (D): 1.146 0.101 ----- 1.511 -0.205 0.892 RESID 115 (K): 2.666 0.155 ----- 0.938 -0.514 0.027 RESID 116 (V): -1.291 0.685 ----- -1.499 0.777 0.174 RESID 117 (I): -5.171 0.426 ----- -0.570 0.161 0.411 RESID 118 (I): 0.568 0.084 ----- 0.339 -1.300 0.264 RESID 119 (T): 1.386 -0.040 ----- 0.506 -0.744 0.669 RESID 120 (E): -1.254 0.138 ----- 0.362 0.929 0.040 RESID 121 (G): -0.159 ----- ----- 0.098 ----- 0.561 RESID 122 (A): 1.928 -0.282 ----- 1.146 -0.386 0.445 RESID 123 (F): -2.619 -0.101 ----- -0.986 -0.561 1.312 RESID 124 (E): -0.851 -0.722 ----- 0.737 -0.811 -0.377 RESID 125 (G): 0.013 ----- ----- 0.199 ----- 0.298 RESID 126 (F): -1.144 -0.131 ----- 1.343 -1.565 0.840 RESID 127 (Q): -3.533 0.330 ----- -1.156 0.564 -0.207 RESID 128 (A): -2.548 -0.549 ----- 1.182 1.987 -0.198 RESID 129 (I): 0.514 0.080 ----- 1.028 0.219 0.455 RESID 130 (F): 0.464 -0.403 ----- 0.303 1.872 0.705 RESID 131 (T): 3.351 0.304 ----- -0.339 -0.405 -0.695 RESID 132 (E): -2.532 -0.012 ----- -0.160 0.525 -0.908 RESID 133 (P): ----- 0.155 ----- 0.884 -0.018 ----- RESID 134 (D): 2.175 0.448 ----- -3.385 0.060 0.157 RESID 135 (G): 2.388 ----- ----- -0.377 ----- 0.742 RESID 136 (E): -0.602 0.173 ----- -0.082 0.386 -0.061 RESID 137 (A): -2.986 0.499 ----- -1.977 2.144 0.649 RESID 138 (R): 1.125 0.580 ----- -0.376 2.009 -1.012 RESID 139 (S): 0.987 0.007 ----- 1.632 1.137 0.406 RESID 140 (M): -1.494 0.377 ----- -1.908 -2.446 0.465 RESID 141 (L): 4.046 0.062 ----- -0.923 -1.155 0.513 RESID 142 (L): -2.276 0.368 ----- -0.362 0.101 1.205 RESID 143 (L): 2.470 0.003 ----- 1.785 3.064 1.056 RESID 144 (N): -1.971 0.258 ----- 0.305 -0.158 0.640 RESID 145 (L): 2.119 -0.184 ----- 0.179 -3.174 0.061 RESID 146 (I): -0.742 -0.119 ----- 0.858 -2.581 -0.021 RESID 147 (N): -2.911 -0.022 ----- -0.941 -0.100 -0.050 RESID 148 (K): 2.435 0.024 ----- -0.066 0.781 -0.050 RESID 149 (E): 1.807 0.479 ----- -0.490 0.801 -0.089 RESID 150 (I): 1.623 -0.160 ----- -0.024 0.422 0.071 RESID 151 (K): 4.082 0.597 ----- -0.070 -0.849 0.111 RESID 152 (H): 2.105 -0.050 ----- 0.151 1.912 0.647 RESID 153 (S): 0.670 0.720 ----- -1.260 -1.224 0.189 RESID 154 (V): 6.151 0.060 ----- -0.468 -1.191 0.061 RESID 155 (K): 1.022 -0.359 ----- 2.437 0.149 0.212 RESID 156 (N): 1.392 1.424 ----- -0.641 -1.005 -0.217 RESID 157 (T): -4.572 0.064 ----- -1.820 -0.217 -0.848 RESID 158 (E): -0.503 -0.133 ----- -1.713 -2.497 -0.349 RESID 159 (F): -4.492 0.744 ----- 0.162 0.455 -0.328 RESID 160 (R): -5.521 0.027 ----- -0.377 -0.987 -0.374 RESID 161 (K): -1.309 0.009 ----- 1.809 0.814 0.457 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 57 Average Difference: -0.034 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 69 Average Difference: -0.119 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 64 Average Difference: 0.014 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 59 Average Difference: 0.034 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 57 Average Difference: -0.188 +/- 0.507 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.360 4.360 4.407 -0.047 RESID 98 (A): CA 52.640 52.640 54.170 -1.530 RESID 98 (A): CB 19.420 19.420 18.851 0.570 RESID 99 (M): HA 4.560 4.560 4.155 0.405 RESID 99 (M): CA 55.230 55.230 56.311 -1.081 RESID 99 (M): CB 33.160 33.160 32.511 0.649 RESID 100 (G): N 110.830 110.830 107.750 3.080 RESID 100 (G): CA 44.610 44.610 43.589 1.021 RESID 100 (G): H 8.390 8.390 7.482 0.908 RESID 101 (P): HA 4.410 4.410 4.385 0.025 RESID 101 (P): CA 63.430 63.430 62.895 0.535 RESID 101 (P): CB 32.210 32.210 32.592 -0.382 RESID 102 (K): N 120.350 120.350 119.377 0.973 RESID 102 (K): HA 4.320 4.320 4.003 0.317 RESID 102 (K): CA 56.260 56.260 56.781 -0.521 RESID 102 (K): CB 33.000 33.000 30.782 2.218 RESID 102 (K): H 8.420 8.420 8.638 -0.218 RESID 103 (D): N 120.730 120.730 118.604 2.126 RESID 103 (D): HA 4.590 4.590 4.383 0.207 RESID 103 (D): CA 54.550 54.550 56.644 -2.094 RESID 103 (D): CB 41.310 41.310 40.636 0.674 RESID 103 (D): H 8.190 8.190 8.799 -0.609 RESID 104 (I): N 120.470 120.470 116.639 3.831 RESID 104 (I): HA 4.170 4.170 3.880 0.290 RESID 104 (I): CA 60.950 60.950 63.383 -2.433 RESID 104 (I): CB 38.840 38.840 37.806 1.034 RESID 104 (I): H 7.970 7.970 7.973 -0.003 RESID 105 (V): N 124.660 124.660 119.056 5.604 RESID 105 (V): HA 4.090 4.090 3.840 0.250 RESID 105 (V): CA 61.970 61.970 64.758 -2.788 RESID 105 (V): CB 32.920 32.920 32.095 0.825 RESID 105 (V): H 8.170 8.170 7.404 0.766 RESID 106 (D): N 126.470 126.470 119.624 6.846 RESID 106 (D): HA 4.870 4.870 4.915 -0.045 RESID 106 (D): CA 52.030 52.030 51.471 0.559 RESID 106 (D): CB 41.590 41.590 41.749 -0.159 RESID 106 (D): H 8.480 8.480 7.641 0.839 RESID 107 (P): HA 4.410 4.410 4.504 -0.094 RESID 107 (P): CA 63.780 63.780 62.931 0.849 RESID 107 (P): CB 32.180 32.180 30.018 2.162 RESID 108 (A): N 122.170 122.170 122.888 -0.718 RESID 108 (A): HA 4.320 4.320 4.209 0.111 RESID 108 (A): CA 52.370 52.370 53.096 -0.726 RESID 108 (A): CB 19.330 19.330 19.323 0.007 RESID 108 (A): H 8.410 8.410 8.236 0.174 RESID 109 (T): N 117.030 117.030 116.481 0.549 RESID 109 (T): HA 4.270 4.270 4.369 -0.099 RESID 109 (T): CA 60.620 60.620 61.249 -0.629 RESID 109 (T): CB 70.150 70.150 68.897 1.253 RESID 109 (T): H 7.750 7.750 7.829 -0.079 RESID 110 (P): HA 4.450 4.450 4.185 0.265 RESID 110 (P): CA 62.100 62.100 62.768 -0.668 RESID 110 (P): CB 31.430 31.430 32.363 -0.933 RESID 111 (Y): N 123.250 123.250 121.065 2.185 RESID 111 (Y): HA 4.770 4.770 4.732 0.038 RESID 111 (Y): CA 55.620 55.620 54.840 0.780 RESID 111 (Y): CB 39.240 39.240 38.792 0.448 RESID 111 (Y): H 9.110 9.110 8.174 0.936 RESID 112 (P): HA 4.130 4.130 4.358 -0.228 RESID 112 (P): CA 64.710 64.710 63.639 1.071 RESID 112 (P): CB 31.530 31.530 31.676 -0.146 RESID 113 (G): N 114.380 114.380 113.890 0.490 RESID 113 (G): CA 44.930 44.930 44.927 0.003 RESID 113 (G): H 9.260 9.260 8.620 0.640 RESID 114 (D): N 122.360 122.360 122.519 -0.159 RESID 114 (D): HA 4.710 4.710 4.921 -0.211 RESID 114 (D): CA 55.410 55.410 53.764 1.645 RESID 114 (D): CB 41.600 41.600 42.148 -0.548 RESID 114 (D): H 8.760 8.760 7.969 0.791 RESID 115 (K): N 120.640 120.640 119.329 1.311 RESID 115 (K): HA 4.990 4.990 4.716 0.274 RESID 115 (K): CA 56.370 56.370 55.980 0.390 RESID 115 (K): CB 33.540 33.540 33.699 -0.159 RESID 115 (K): H 8.490 8.490 8.423 0.067 RESID 116 (V): N 116.490 116.490 116.786 -0.296 RESID 116 (V): HA 5.240 5.240 4.523 0.717 RESID 116 (V): CA 58.300 58.300 59.716 -1.416 RESID 116 (V): CB 36.040 36.040 35.205 0.835 RESID 116 (V): H 9.170 9.170 8.715 0.455 RESID 117 (I): N 118.710 118.710 123.310 -4.600 RESID 117 (I): HA 5.130 5.130 4.743 0.387 RESID 117 (I): CA 57.800 57.800 58.474 -0.673 RESID 117 (I): CB 42.470 42.470 42.294 0.176 RESID 117 (I): H 9.200 9.200 8.655 0.545 RESID 118 (I): N 128.230 128.230 127.531 0.699 RESID 118 (I): HA 4.620 4.620 4.517 0.103 RESID 118 (I): CA 62.150 62.150 61.760 0.390 RESID 118 (I): CB 37.210 37.210 38.962 -1.752 RESID 118 (I): H 8.450 8.450 8.168 0.282 RESID 119 (T): N 120.310 120.310 118.374 1.936 RESID 119 (T): HA 4.530 4.530 4.571 -0.041 RESID 119 (T): CA 62.520 62.520 61.577 0.944 RESID 119 (T): CB 69.070 69.070 69.823 -0.753 RESID 119 (T): H 9.300 9.300 8.694 0.606 RESID 120 (E): N 119.290 119.290 119.769 -0.479 RESID 120 (E): HA 4.750 4.750 4.602 0.148 RESID 120 (E): CA 55.440 55.440 55.200 0.240 RESID 120 (E): CB 34.540 34.540 33.676 0.864 RESID 120 (E): H 7.550 7.550 7.473 0.077 RESID 121 (G): N 107.370 107.370 107.985 -0.615 RESID 121 (G): CA 44.720 44.720 44.680 0.040 RESID 121 (G): H 8.720 8.720 8.204 0.516 RESID 122 (A): N 124.040 124.040 123.107 0.933 RESID 122 (A): HA 3.870 3.870 4.116 -0.246 RESID 122 (A): CA 54.750 54.750 53.951 0.799 RESID 122 (A): CB 18.390 18.390 18.599 -0.209 RESID 122 (A): H 8.710 8.710 8.422 0.288 RESID 123 (F): N 114.380 114.380 117.061 -2.681 RESID 123 (F): HA 4.470 4.470 4.014 0.456 RESID 123 (F): CA 56.270 56.270 57.164 -0.894 RESID 123 (F): CB 37.990 37.990 38.431 -0.441 RESID 123 (F): H 9.010 9.010 7.701 1.309 RESID 124 (E): N 119.730 119.730 120.572 -0.842 RESID 124 (E): HA 3.440 3.440 4.106 -0.666 RESID 124 (E): CA 58.910 58.910 58.031 0.880 RESID 124 (E): CB 29.120 29.120 30.048 -0.928 RESID 124 (E): H 7.230 7.230 7.755 -0.525 RESID 125 (G): N 114.210 114.210 114.394 -0.184 RESID 125 (G): CA 45.120 45.120 45.145 -0.026 RESID 125 (G): H 8.970 8.970 8.644 0.326 RESID 126 (F): N 120.870 120.870 121.534 -0.664 RESID 126 (F): HA 4.620 4.620 4.766 -0.146 RESID 126 (F): CA 58.620 58.620 57.332 1.288 RESID 126 (F): CB 38.960 38.960 40.425 -1.465 RESID 126 (F): H 8.520 8.520 7.886 0.634 RESID 127 (Q): N 119.760 119.760 121.500 -1.740 RESID 127 (Q): HA 5.190 5.190 5.142 0.048 RESID 127 (Q): CA 55.020 55.020 55.371 -0.351 RESID 127 (Q): CB 30.390 30.390 30.733 -0.343 RESID 127 (Q): H 8.680 8.680 8.767 -0.087 RESID 128 (A): N 123.160 123.160 124.326 -1.166 RESID 128 (A): HA 5.010 5.010 5.423 -0.413 RESID 128 (A): CA 50.570 50.570 50.003 0.567 RESID 128 (A): CB 25.070 25.070 22.956 2.114 RESID 128 (A): H 8.970 8.970 8.801 0.169 RESID 129 (I): N 118.580 118.580 118.680 -0.100 RESID 129 (I): HA 4.890 4.890 4.770 0.120 RESID 129 (I): CA 58.850 58.850 57.444 1.406 RESID 129 (I): CB 40.780 40.780 39.944 0.836 RESID 129 (I): H 8.350 8.350 7.872 0.478 RESID 130 (F): N 127.460 127.460 127.381 0.079 RESID 130 (F): HA 4.310 4.310 4.614 -0.304 RESID 130 (F): CA 58.530 58.530 58.810 -0.280 RESID 130 (F): CB 39.280 39.280 37.683 1.597 RESID 130 (F): H 9.100 9.100 8.159 0.941 RESID 131 (T): N 120.740 120.740 117.220 3.520 RESID 131 (T): HA 4.510 4.510 4.229 0.281 RESID 131 (T): CA 63.180 63.180 63.589 -0.409 RESID 131 (T): CB 69.170 69.170 69.802 -0.632 RESID 131 (T): H 7.860 7.860 8.850 -0.990 RESID 132 (E): N 116.170 116.170 119.670 -3.500 RESID 132 (E): HA 4.570 4.570 4.538 0.032 RESID 132 (E): CA 54.720 54.720 55.873 -1.153 RESID 132 (E): CB 29.420 29.420 31.609 -2.189 RESID 132 (E): H 6.760 6.760 7.683 -0.923 RESID 133 (P): HA 4.780 4.780 4.646 0.134 RESID 133 (P): CA 63.560 63.560 62.741 0.819 RESID 133 (P): CB 32.690 32.690 32.415 0.275 RESID 134 (D): N 123.840 123.840 122.281 1.559 RESID 134 (D): HA 4.900 4.900 4.485 0.415 RESID 134 (D): CA 52.270 52.270 55.794 -3.523 RESID 134 (D): CB 41.480 41.480 41.485 -0.005 RESID 134 (D): H 8.650 8.650 8.550 0.100 RESID 135 (G): N 108.760 108.760 106.268 2.492 RESID 135 (G): CA 44.790 44.790 44.834 -0.043 RESID 135 (G): H 8.100 8.100 7.357 0.743 RESID 136 (E): N 117.700 117.700 118.367 -0.667 RESID 136 (E): HA 4.210 4.210 4.109 0.101 RESID 136 (E): CA 58.100 58.100 58.228 -0.128 RESID 136 (E): CB 30.390 30.390 30.006 0.384 RESID 136 (E): H 8.470 8.470 8.621 -0.151 RESID 137 (A): N 119.360 119.360 121.977 -2.617 RESID 137 (A): HA 4.680 4.680 4.235 0.445 RESID 137 (A): CA 52.070 52.070 53.603 -1.533 RESID 137 (A): CB 21.170 21.170 18.908 2.262 RESID 137 (A): H 8.730 8.730 7.990 0.740 RESID 138 (R): N 117.660 117.660 117.193 0.467 RESID 138 (R): HA 5.110 5.110 4.440 0.670 RESID 138 (R): CA 55.070 55.070 55.889 -0.819 RESID 138 (R): CB 34.990 34.990 31.942 3.048 RESID 138 (R): H 7.050 7.050 8.039 -0.989 RESID 139 (S): N 115.710 115.710 115.934 -0.224 RESID 139 (S): HA 4.870 4.870 4.898 -0.028 RESID 139 (S): CA 59.150 59.150 57.657 1.492 RESID 139 (S): CB 67.990 67.990 67.107 0.883 RESID 139 (S): H 9.380 9.380 8.803 0.577 RESID 140 (M): N 120.590 120.590 122.082 -1.492 RESID 140 (M): HA 4.870 4.870 4.528 0.342 RESID 140 (M): CA 53.450 53.450 55.337 -1.887 RESID 140 (M): CB 30.700 30.700 33.572 -2.872 RESID 140 (M): H 9.140 9.140 8.694 0.446 RESID 141 (L): N 127.060 127.060 124.034 3.026 RESID 141 (L): HA 4.990 4.990 4.864 0.126 RESID 141 (L): CA 52.270 52.270 53.501 -1.231 RESID 141 (L): CB 44.210 44.210 45.041 -0.831 RESID 141 (L): H 8.930 8.930 8.348 0.582 RESID 142 (L): N 122.560 122.560 123.193 -0.633 RESID 142 (L): HA 4.900 4.900 4.672 0.228 RESID 142 (L): CA 53.650 53.650 53.746 -0.096 RESID 142 (L): CB 43.880 43.880 43.929 -0.049 RESID 142 (L): H 9.150 9.150 8.098 1.052 RESID 143 (L): N 129.210 129.210 127.251 1.959 RESID 143 (L): HA 4.550 4.550 4.572 -0.022 RESID 143 (L): CA 55.150 55.150 53.469 1.681 RESID 143 (L): CB 44.330 44.330 41.762 2.568 RESID 143 (L): H 9.250 9.250 8.520 0.730 RESID 144 (N): N 120.920 120.920 123.506 -2.586 RESID 144 (N): HA 4.990 4.990 4.733 0.257 RESID 144 (N): CA 52.910 52.910 52.731 0.179 RESID 144 (N): CB 39.020 39.020 38.787 0.233 RESID 144 (N): H 8.750 8.750 8.221 0.529 RESID 145 (L): N 125.560 125.560 123.877 1.683 RESID 145 (L): HA 4.660 4.660 4.739 -0.079 RESID 145 (L): CA 53.700 53.700 53.899 -0.199 RESID 145 (L): CB 42.100 42.100 44.395 -2.295 RESID 145 (L): H 8.360 8.360 7.979 0.381 RESID 146 (I): N 119.420 119.420 118.912 0.508 RESID 146 (I): HA 3.630 3.630 3.779 -0.149 RESID 146 (I): CA 64.560 64.560 63.513 1.047 RESID 146 (I): CB 35.570 35.570 38.141 -2.571 RESID 146 (I): H 8.620 8.620 8.517 0.103 RESID 147 (N): N 116.700 116.700 118.687 -1.987 RESID 147 (N): HA 4.620 4.620 4.682 -0.062 RESID 147 (N): CA 53.700 53.700 54.616 -0.916 RESID 147 (N): CB 38.310 38.310 38.827 -0.517 RESID 147 (N): H 8.590 8.590 8.334 0.256 RESID 148 (K): N 117.610 117.610 116.274 1.336 RESID 148 (K): HA 4.510 4.510 4.496 0.014 RESID 148 (K): CA 55.480 55.480 55.455 0.025 RESID 148 (K): CB 34.730 34.730 35.372 -0.642 RESID 148 (K): H 7.490 7.490 7.635 -0.145 RESID 149 (E): N 121.920 121.920 120.261 1.659 RESID 149 (E): HA 5.070 5.070 4.401 0.669 RESID 149 (E): CA 55.350 55.350 56.371 -1.021 RESID 149 (E): CB 31.640 31.640 30.235 1.405 RESID 149 (E): H 8.370 8.370 8.494 -0.124 RESID 150 (I): N 121.390 121.390 120.391 0.999 RESID 150 (I): HA 4.510 4.510 4.661 -0.151 RESID 150 (I): CA 59.350 59.350 59.421 -0.071 RESID 150 (I): CB 41.700 41.700 41.321 0.379 RESID 150 (I): H 8.620 8.620 8.502 0.118 RESID 151 (K): N 125.050 125.050 123.530 1.520 RESID 151 (K): HA 5.160 5.160 4.515 0.645 RESID 151 (K): CA 55.180 55.180 55.606 -0.426 RESID 151 (K): CB 33.670 33.670 33.867 -0.197 RESID 151 (K): H 8.340 8.340 8.474 -0.134 RESID 152 (H): N 125.550 125.550 125.274 0.276 RESID 152 (H): HA 4.730 4.730 4.709 0.021 RESID 152 (H): CA 55.490 55.490 55.126 0.364 RESID 152 (H): CB 35.670 35.670 33.195 2.475 RESID 152 (H): H 9.100 9.100 8.655 0.445 RESID 153 (S): N 119.920 119.920 121.130 -1.210 RESID 153 (S): HA 5.060 5.060 4.468 0.592 RESID 153 (S): CA 57.050 57.050 58.157 -1.107 RESID 153 (S): CB 62.510 62.510 63.606 -1.096 RESID 153 (S): H 8.100 8.100 8.012 0.088 RESID 154 (V): N 129.400 129.400 122.925 6.475 RESID 154 (V): HA 4.560 4.560 4.436 0.124 RESID 154 (V): CA 60.640 60.640 60.203 0.437 RESID 154 (V): CB 35.610 35.610 36.175 -0.565 RESID 154 (V): H 9.290 9.290 9.119 0.171 RESID 155 (K): N 124.780 124.780 124.326 0.454 RESID 155 (K): HA 4.380 4.380 4.687 -0.307 RESID 155 (K): CA 58.280 58.280 56.135 2.145 RESID 155 (K): CB 33.620 33.620 33.116 0.504 RESID 155 (K): H 8.780 8.780 8.700 0.080 RESID 156 (N): N 122.160 122.160 122.745 -0.585 RESID 156 (N): HA 4.550 4.550 2.910 1.640 RESID 156 (N): CA 55.300 55.300 56.440 -1.140 RESID 156 (N): CB 36.920 36.920 38.076 -1.156 RESID 156 (N): H 8.480 8.480 8.610 -0.130 RESID 157 (T): N 104.530 104.530 107.307 -2.777 RESID 157 (T): HA 4.190 4.190 4.157 0.033 RESID 157 (T): CA 62.070 62.070 64.288 -2.218 RESID 157 (T): CB 68.360 68.360 68.678 -0.318 RESID 157 (T): H 7.060 7.060 7.891 -0.831 RESID 158 (E): N 119.560 119.560 120.625 -1.065 RESID 158 (E): HA 4.320 4.320 4.472 -0.152 RESID 158 (E): CA 56.260 56.260 57.739 -1.479 RESID 158 (E): CB 29.100 29.100 31.421 -2.321 RESID 158 (E): H 7.990 7.990 8.482 -0.492 RESID 159 (F): N 111.580 111.580 115.011 -3.431 RESID 159 (F): HA 5.660 5.660 4.907 0.753 RESID 159 (F): CA 56.060 56.060 56.264 -0.204 RESID 159 (F): CB 42.290 42.290 41.133 1.157 RESID 159 (F): H 7.070 7.070 7.325 -0.255 RESID 160 (R): N 116.430 116.430 118.338 -1.908 RESID 160 (R): HA 4.740 4.740 4.637 0.103 RESID 160 (R): CA 53.860 53.860 54.144 -0.284 RESID 160 (R): CB 33.740 33.740 34.861 -1.121 RESID 160 (R): H 8.950 8.950 9.109 -0.159 RESID 161 (K): N 123.140 123.140 123.598 -0.458 RESID 161 (K): HA 4.380 4.380 4.478 -0.098 RESID 161 (K): CA 58.220 58.220 56.012 2.208 RESID 161 (K): CB 33.830 33.830 32.661 1.169 RESID 161 (K): H 8.990 8.990 8.458 0.532 N HA C CA CB H RESID 99 (M): ----- 0.405 ----- -1.081 0.649 ----- RESID 100 (G): 3.080 ----- ----- 1.021 ----- 0.908 RESID 101 (P): ----- 0.025 ----- 0.535 -0.382 ----- RESID 102 (K): 0.973 0.317 ----- -0.521 2.218 -0.218 RESID 103 (D): 2.126 0.207 ----- -2.094 0.674 -0.609 RESID 104 (I): 3.831 0.290 ----- -2.433 1.034 -0.003 RESID 105 (V): 5.604 0.250 ----- -2.788 0.825 0.766 RESID 106 (D): 6.846 -0.045 ----- 0.559 -0.159 0.839 RESID 107 (P): ----- -0.094 ----- 0.849 2.162 ----- RESID 108 (A): -0.718 0.111 ----- -0.726 0.007 0.174 RESID 109 (T): 0.549 -0.099 ----- -0.629 1.253 -0.079 RESID 110 (P): ----- 0.265 ----- -0.668 -0.933 ----- RESID 111 (Y): 2.185 0.038 ----- 0.780 0.448 0.936 RESID 112 (P): ----- -0.228 ----- 1.071 -0.146 ----- RESID 113 (G): 0.490 ----- ----- 0.003 ----- 0.640 RESID 114 (D): -0.159 -0.211 ----- 1.645 -0.548 0.791 RESID 115 (K): 1.311 0.274 ----- 0.390 -0.159 0.067 RESID 116 (V): -0.296 0.717 ----- -1.416 0.835 0.455 RESID 117 (I): -4.600 0.387 ----- -0.673 0.176 0.545 RESID 118 (I): 0.699 0.103 ----- 0.390 -1.752 0.282 RESID 119 (T): 1.936 -0.041 ----- 0.944 -0.753 0.606 RESID 120 (E): -0.479 0.148 ----- 0.240 0.864 0.077 RESID 121 (G): -0.615 ----- ----- 0.040 ----- 0.516 RESID 122 (A): 0.933 -0.246 ----- 0.799 -0.209 0.288 RESID 123 (F): -2.681 0.456 ----- -0.894 -0.441 1.309 RESID 124 (E): -0.842 -0.666 ----- 0.880 -0.928 -0.525 RESID 125 (G): -0.184 ----- ----- -0.026 ----- 0.326 RESID 126 (F): -0.664 -0.146 ----- 1.288 -1.465 0.634 RESID 127 (Q): -1.740 0.048 ----- -0.351 -0.343 -0.087 RESID 128 (A): -1.166 -0.413 ----- 0.567 2.114 0.169 RESID 129 (I): -0.100 0.120 ----- 1.406 0.836 0.478 RESID 130 (F): 0.079 -0.304 ----- -0.280 1.597 0.941 RESID 131 (T): 3.520 0.281 ----- -0.409 -0.632 -0.990 RESID 132 (E): -3.500 0.032 ----- -1.153 -2.189 -0.923 RESID 133 (P): ----- 0.134 ----- 0.819 0.275 ----- RESID 134 (D): 1.559 0.415 ----- -3.523 -0.005 0.100 RESID 135 (G): 2.492 ----- ----- -0.043 ----- 0.743 RESID 136 (E): -0.667 0.101 ----- -0.128 0.384 -0.151 RESID 137 (A): -2.617 0.445 ----- -1.533 2.262 0.740 RESID 138 (R): 0.467 0.670 ----- -0.819 3.048 -0.989 RESID 139 (S): -0.224 -0.028 ----- 1.492 0.883 0.577 RESID 140 (M): -1.492 0.342 ----- -1.887 -2.872 0.446 RESID 141 (L): 3.026 0.126 ----- -1.231 -0.831 0.582 RESID 142 (L): -0.633 0.228 ----- -0.096 -0.049 1.052 RESID 143 (L): 1.959 -0.022 ----- 1.681 2.568 0.730 RESID 144 (N): -2.586 0.257 ----- 0.179 0.233 0.529 RESID 145 (L): 1.683 -0.079 ----- -0.199 -2.295 0.381 RESID 146 (I): 0.508 -0.149 ----- 1.047 -2.571 0.103 RESID 147 (N): -1.987 -0.062 ----- -0.916 -0.517 0.256 RESID 148 (K): 1.336 0.014 ----- 0.025 -0.642 -0.145 RESID 149 (E): 1.659 0.669 ----- -1.021 1.405 -0.124 RESID 150 (I): 0.999 -0.151 ----- -0.071 0.379 0.118 RESID 151 (K): 1.520 0.645 ----- -0.426 -0.197 -0.134 RESID 152 (H): 0.276 0.021 ----- 0.364 2.475 0.445 RESID 153 (S): -1.210 0.592 ----- -1.107 -1.096 0.088 RESID 154 (V): 6.475 0.124 ----- 0.437 -0.565 0.171 RESID 155 (K): 0.454 -0.307 ----- 2.145 0.504 0.080 RESID 156 (N): -0.585 1.640 ----- -1.140 -1.156 -0.130 RESID 157 (T): -2.777 0.033 ----- -2.218 -0.318 -0.831 RESID 158 (E): -1.065 -0.152 ----- -1.479 -2.321 -0.492 RESID 159 (F): -3.431 0.753 ----- -0.204 1.157 -0.255 RESID 160 (R): -1.908 0.103 ----- -0.284 -1.121 -0.159 RESID 161 (K): -0.458 -0.098 ----- 2.208 1.169 0.532 DATA CS_STAT_INFO N RMS: 2.301 ppm Count: 57 Average Difference: -0.337 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 69 Average Difference: -0.153 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 64 Average Difference: 0.191 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 59 Average Difference: -0.092 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 57 Average Difference: -0.221 +/- 0.522 ppm