For BMRB entry 18181: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 111.848 3.472 RESID 91 (S): HA 4.170 4.170 4.073 0.097 RESID 91 (S): C 177.020 177.020 174.645 2.375 RESID 91 (S): CA 58.480 58.480 60.983 -2.502 RESID 91 (S): CB 64.420 64.420 62.085 2.335 RESID 91 (S): H 8.640 8.640 8.572 0.068 RESID 92 (T): N 118.300 118.300 115.637 2.663 RESID 92 (T): HA 4.460 4.460 4.208 0.252 RESID 92 (T): C 174.810 174.810 173.772 1.038 RESID 92 (T): CA 61.260 61.260 62.098 -0.838 RESID 92 (T): CB 68.780 68.780 69.744 -0.964 RESID 92 (T): H 8.890 8.890 8.133 0.757 RESID 93 (L): N 122.250 122.250 122.601 -0.351 RESID 93 (L): HA 4.140 4.140 4.048 0.092 RESID 93 (L): C 177.330 177.330 174.577 2.753 RESID 93 (L): CA 54.820 54.820 56.162 -1.342 RESID 93 (L): CB 41.640 41.640 42.172 -0.532 RESID 93 (L): H 7.680 7.680 8.215 -0.535 RESID 94 (N): N 120.260 120.260 119.480 0.780 RESID 94 (N): HA 4.840 4.840 4.694 0.146 RESID 94 (N): C 173.790 173.790 174.245 -0.455 RESID 94 (N): CA 52.740 52.740 51.589 1.151 RESID 94 (N): CB 36.290 36.290 39.096 -2.806 RESID 94 (N): H 7.920 7.920 8.024 -0.104 RESID 95 (L): N 121.250 121.250 118.770 2.480 RESID 95 (L): HA 4.840 4.840 4.033 0.807 RESID 95 (L): C 175.480 175.480 175.270 0.210 RESID 95 (L): CA 53.360 53.360 56.676 -3.316 RESID 95 (L): CB 46.830 46.830 43.039 3.791 RESID 95 (L): H 7.990 7.990 8.507 -0.517 RESID 96 (S): N 112.070 112.070 112.994 -0.924 RESID 96 (S): HA 4.870 4.870 4.831 0.039 RESID 96 (S): C 172.590 172.590 172.747 -0.157 RESID 96 (S): CA 56.770 56.770 57.490 -0.720 RESID 96 (S): CB 65.630 65.630 63.860 1.770 RESID 96 (S): H 8.430 8.430 8.147 0.283 RESID 97 (L): N 128.210 128.210 131.531 -3.321 RESID 97 (L): HA 4.780 4.780 4.673 0.107 RESID 97 (L): C 174.580 174.580 176.722 -2.142 RESID 97 (L): CA 54.070 54.070 53.684 0.386 RESID 97 (L): CB 42.730 42.730 41.232 1.498 RESID 97 (L): H 9.440 9.440 9.212 0.228 RESID 98 (T): N 121.580 121.580 114.595 6.985 RESID 98 (T): HA 4.420 4.420 3.963 0.457 RESID 98 (T): C 175.360 175.360 175.400 -0.040 RESID 98 (T): CA 63.010 63.010 64.243 -1.233 RESID 98 (T): CB 69.370 69.370 69.164 0.206 RESID 98 (T): H 8.930 8.930 8.326 0.604 RESID 99 (G): N 108.440 108.440 108.441 -0.001 RESID 99 (G): CA 45.630 45.630 44.852 0.778 RESID 99 (G): H 7.800 7.800 7.899 -0.099 RESID 100 (V): N 119.030 119.030 117.959 1.071 RESID 100 (V): HA 4.680 4.680 4.665 0.015 RESID 100 (V): C 175.420 175.420 174.600 0.820 RESID 100 (V): CA 62.010 62.010 59.690 2.320 RESID 100 (V): CB 36.410 36.410 33.704 2.706 RESID 100 (V): H 8.390 8.390 8.811 -0.421 RESID 101 (M): N 126.990 126.990 122.303 4.687 RESID 101 (M): HA 4.680 4.680 4.746 -0.066 RESID 101 (M): C 174.730 174.730 175.021 -0.291 RESID 101 (M): CA 54.030 54.030 53.274 0.756 RESID 101 (M): CB 33.160 33.160 32.142 1.018 RESID 101 (M): H 9.320 9.320 9.096 0.224 RESID 102 (A): N 128.080 128.080 126.275 1.805 RESID 102 (A): HA 4.320 4.320 4.257 0.063 RESID 102 (A): C 177.650 177.650 177.276 0.374 RESID 102 (A): CA 52.370 52.370 52.517 -0.147 RESID 102 (A): CB 19.280 19.280 19.399 -0.119 RESID 102 (A): H 8.740 8.740 8.728 0.012 RESID 103 (G): N 109.950 109.950 110.975 -1.025 RESID 103 (G): C 173.810 173.810 173.837 -0.027 RESID 103 (G): CA 44.010 44.010 44.459 -0.449 RESID 103 (G): H 8.570 8.570 8.136 0.434 RESID 104 (D): N 120.520 120.520 125.552 -5.032 RESID 104 (D): HA 4.370 4.370 4.199 0.171 RESID 104 (D): C 176.050 176.050 175.402 0.648 RESID 104 (D): CA 55.650 55.650 56.583 -0.933 RESID 104 (D): CB 40.680 40.680 40.479 0.201 RESID 104 (D): H 8.660 8.660 8.538 0.122 RESID 105 (D): N 115.610 115.610 115.522 0.088 RESID 105 (D): HA 4.620 4.620 4.631 -0.011 RESID 105 (D): C 176.680 176.680 175.024 1.656 RESID 105 (D): CA 53.200 53.200 55.066 -1.866 RESID 105 (D): CB 42.730 42.730 40.921 1.809 RESID 105 (D): H 7.760 7.760 8.121 -0.361 RESID 106 (D): N 121.970 121.970 118.244 3.726 RESID 106 (D): HA 4.510 4.510 4.716 -0.206 RESID 106 (D): C 177.530 177.530 176.271 1.259 RESID 106 (D): CA 56.730 56.730 55.160 1.570 RESID 106 (D): CB 40.680 40.680 40.497 0.183 RESID 106 (D): H 8.790 8.790 8.359 0.431 RESID 107 (S): N 115.680 115.680 115.725 -0.045 RESID 107 (S): HA 4.380 4.380 4.373 0.007 RESID 107 (S): C 175.460 175.460 174.279 1.181 RESID 107 (S): CA 60.430 60.430 59.454 0.976 RESID 107 (S): CB 63.510 63.510 62.628 0.882 RESID 107 (S): H 8.580 8.580 8.309 0.271 RESID 108 (R): N 121.410 121.410 116.531 4.879 RESID 108 (R): HA 4.540 4.540 4.273 0.267 RESID 108 (R): C 175.990 175.990 174.229 1.761 RESID 108 (R): CA 55.240 55.240 57.252 -2.012 RESID 108 (R): CB 31.610 31.610 30.547 1.063 RESID 108 (R): H 7.970 7.970 7.743 0.227 RESID 109 (S): N 117.450 117.450 115.227 2.223 RESID 109 (S): HA 4.680 4.680 4.194 0.486 RESID 109 (S): C 172.110 172.110 173.745 -1.635 RESID 109 (S): CA 58.770 58.770 59.192 -0.422 RESID 109 (S): CB 63.880 63.880 62.435 1.444 RESID 109 (S): H 7.580 7.580 7.905 -0.325 RESID 110 (I): N 121.550 121.550 122.187 -0.637 RESID 110 (I): HA 4.490 4.490 4.784 -0.294 RESID 110 (I): C 173.970 173.970 176.134 -2.164 RESID 110 (I): CA 58.930 58.930 59.240 -0.310 RESID 110 (I): CB 41.290 41.290 38.097 3.192 RESID 110 (I): H 8.510 8.510 8.737 -0.227 RESID 111 (A): N 128.620 128.620 130.726 -2.106 RESID 111 (A): HA 4.760 4.760 4.738 0.022 RESID 111 (A): C 174.560 174.560 176.216 -1.656 RESID 111 (A): CA 50.460 50.460 50.748 -0.288 RESID 111 (A): CB 21.070 21.070 21.236 -0.166 RESID 111 (A): H 9.360 9.360 9.233 0.127 RESID 112 (I): N 122.810 122.810 127.110 -4.300 RESID 112 (I): HA 4.790 4.790 5.424 -0.634 RESID 112 (I): C 174.950 174.950 175.446 -0.496 RESID 112 (I): CA 60.140 60.140 59.048 1.092 RESID 112 (I): CB 36.580 36.580 36.982 -0.402 RESID 112 (I): H 8.780 8.780 8.850 -0.070 RESID 113 (I): N 127.380 127.380 127.813 -0.433 RESID 113 (I): HA 4.960 4.960 4.688 0.272 RESID 113 (I): C 175.110 175.110 175.096 0.014 RESID 113 (I): CA 58.600 58.600 58.992 -0.392 RESID 113 (I): CB 41.560 41.560 39.429 2.131 RESID 113 (I): H 9.170 9.170 8.770 0.400 RESID 114 (S): N 122.170 122.170 120.502 1.668 RESID 114 (S): HA 5.710 5.710 4.773 0.937 RESID 114 (S): C 173.950 173.950 172.632 1.318 RESID 114 (S): CA 56.780 56.780 56.786 -0.006 RESID 114 (S): CB 64.680 64.680 64.340 0.340 RESID 114 (S): H 9.570 9.570 9.136 0.434 RESID 115 (K): N 126.260 126.260 128.813 -2.553 RESID 115 (K): HA 4.620 4.620 4.539 0.081 RESID 115 (K): C 175.970 175.970 175.985 -0.015 RESID 115 (K): CA 56.030 56.030 55.368 0.662 RESID 115 (K): CB 35.820 35.820 32.778 3.042 RESID 115 (K): H 9.030 9.030 8.763 0.267 RESID 116 (D): N 129.000 129.000 127.156 1.844 RESID 116 (D): HA 4.220 4.220 4.315 -0.095 RESID 116 (D): C 174.890 174.890 175.375 -0.485 RESID 116 (D): CA 56.400 56.400 55.908 0.492 RESID 116 (D): CB 39.800 39.800 39.555 0.245 RESID 116 (D): H 9.690 9.690 9.257 0.433 RESID 117 (N): N 110.260 110.260 113.226 -2.966 RESID 117 (N): HA 4.170 4.170 4.338 -0.168 RESID 117 (N): C 173.570 173.570 174.135 -0.565 RESID 117 (N): CA 54.820 54.820 53.664 1.156 RESID 117 (N): CB 38.340 38.340 38.032 0.308 RESID 117 (N): H 8.800 8.800 8.317 0.483 RESID 118 (E): N 120.640 120.640 118.312 2.328 RESID 118 (E): HA 4.430 4.430 4.549 -0.119 RESID 118 (E): C 173.810 173.810 175.534 -1.724 RESID 118 (E): CA 55.070 55.070 54.655 0.415 RESID 118 (E): CB 32.780 32.780 29.848 2.932 RESID 118 (E): H 7.900 7.900 7.852 0.048 RESID 119 (Q): N 120.410 120.410 124.054 -3.644 RESID 119 (Q): HA 4.840 4.840 4.588 0.252 RESID 119 (Q): C 175.340 175.340 175.647 -0.307 RESID 119 (Q): CA 55.360 55.360 56.618 -1.258 RESID 119 (Q): CB 31.020 31.020 29.317 1.704 RESID 119 (Q): H 8.210 8.210 8.435 -0.225 RESID 120 (F): N 122.210 122.210 124.998 -2.788 RESID 120 (F): HA 4.680 4.680 4.755 -0.075 RESID 120 (F): C 174.160 174.160 174.215 -0.055 RESID 120 (F): CA 56.980 56.980 56.293 0.687 RESID 120 (F): CB 42.440 42.440 43.094 -0.654 RESID 120 (F): H 9.230 9.230 9.003 0.227 RESID 121 (S): N 118.370 118.370 118.356 0.014 RESID 121 (S): HA 5.430 5.430 4.999 0.431 RESID 121 (S): C 175.880 175.880 173.819 2.061 RESID 121 (S): CA 57.360 57.360 57.514 -0.154 RESID 121 (S): CB 64.460 64.460 63.199 1.261 RESID 121 (S): H 8.920 8.920 8.606 0.314 RESID 122 (R): N 126.630 126.630 124.755 1.875 RESID 122 (R): HA 4.870 4.870 4.988 -0.118 RESID 122 (R): C 173.790 173.790 175.697 -1.907 RESID 122 (R): CA 53.120 53.120 53.886 -0.766 RESID 122 (R): CB 37.460 37.460 33.058 4.402 RESID 122 (R): H 9.490 9.490 8.841 0.649 RESID 123 (G): N 109.060 109.060 104.872 4.188 RESID 123 (G): C 172.860 172.860 172.819 0.041 RESID 123 (G): CA 42.430 42.430 45.029 -2.599 RESID 123 (G): H 8.870 8.870 8.143 0.727 RESID 124 (V): N 116.700 116.700 121.270 -4.570 RESID 124 (V): HA 3.360 3.360 3.932 -0.572 RESID 124 (V): C 176.760 176.760 176.805 -0.045 RESID 124 (V): CA 64.840 64.840 65.072 -0.232 RESID 124 (V): CB 31.610 31.610 31.677 -0.067 RESID 124 (V): H 8.540 8.540 7.917 0.623 RESID 125 (N): N 117.960 117.960 121.830 -3.870 RESID 125 (N): HA 4.320 4.320 4.327 -0.007 RESID 125 (N): C 174.560 174.560 174.472 0.088 RESID 125 (N): CA 55.690 55.690 54.474 1.216 RESID 125 (N): CB 37.170 37.170 38.005 -0.835 RESID 125 (N): H 9.020 9.020 9.216 -0.196 RESID 126 (E): N 117.950 117.950 118.458 -0.508 RESID 126 (E): HA 4.570 4.570 4.690 -0.120 RESID 126 (E): C 175.190 175.190 174.637 0.553 RESID 126 (E): CA 56.190 56.190 54.899 1.291 RESID 126 (E): CB 32.190 32.190 32.684 -0.494 RESID 126 (E): H 7.670 7.670 8.022 -0.352 RESID 127 (E): N 118.510 118.510 120.299 -1.789 RESID 127 (E): HA 5.110 5.110 4.680 0.430 RESID 127 (E): C 177.920 177.920 175.486 2.434 RESID 127 (E): CA 55.150 55.150 55.015 0.135 RESID 127 (E): CB 31.310 31.310 32.138 -0.828 RESID 127 (E): H 8.560 8.560 8.586 -0.026 RESID 128 (V): N 113.770 113.770 122.637 -8.867 RESID 128 (V): HA 4.030 4.030 3.931 0.099 RESID 128 (V): CA 59.640 59.640 62.253 -2.613 RESID 128 (V): CB 31.310 31.310 32.394 -1.084 RESID 128 (V): H 7.910 7.910 8.714 -0.804 RESID 129 (P): HA 3.980 3.980 4.125 -0.145 RESID 129 (P): C 176.210 176.210 176.962 -0.752 RESID 129 (P): CA 62.630 62.630 63.556 -0.926 RESID 129 (P): CB 30.730 30.730 31.607 -0.877 RESID 130 (G): N 106.860 106.860 111.433 -4.573 RESID 130 (G): C 173.280 173.280 173.421 -0.141 RESID 130 (G): CA 45.680 45.680 44.787 0.893 RESID 130 (G): H 7.970 7.970 8.291 -0.321 RESID 131 (Y): N 114.580 114.580 121.773 -7.193 RESID 131 (Y): HA 4.760 4.760 4.645 0.115 RESID 131 (Y): C 174.560 174.560 175.902 -1.342 RESID 131 (Y): CA 56.520 56.520 55.909 0.611 RESID 131 (Y): CB 43.610 43.610 40.061 3.549 RESID 131 (Y): H 7.140 7.140 7.377 -0.237 RESID 132 (N): N 119.040 119.040 122.534 -3.494 RESID 132 (N): HA 4.900 4.900 4.429 0.471 RESID 132 (N): C 174.710 174.710 173.569 1.141 RESID 132 (N): CA 52.040 52.040 52.999 -0.959 RESID 132 (N): CB 36.870 36.870 37.522 -0.652 RESID 132 (N): H 8.860 8.860 8.812 0.048 RESID 133 (A): N 122.260 122.260 123.097 -0.837 RESID 133 (A): HA 5.090 5.090 4.325 0.765 RESID 133 (A): C 174.950 174.950 176.379 -1.429 RESID 133 (A): CA 50.880 50.880 50.875 0.005 RESID 133 (A): CB 20.780 20.780 19.108 1.672 RESID 133 (A): H 7.300 7.300 8.041 -0.741 RESID 134 (K): N 122.430 122.430 127.885 -5.455 RESID 134 (K): HA 4.680 4.680 4.444 0.236 RESID 134 (K): C 176.030 176.030 176.003 0.027 RESID 134 (K): CA 54.990 54.990 54.747 0.243 RESID 134 (K): CB 35.700 35.700 32.554 3.146 RESID 134 (K): H 8.350 8.350 8.535 -0.185 RESID 135 (I): N 124.520 124.520 129.615 -5.095 RESID 135 (I): HA 4.040 4.040 3.995 0.045 RESID 135 (I): C 176.230 176.230 175.239 0.991 RESID 135 (I): CA 62.550 62.550 62.218 0.332 RESID 135 (I): CB 37.460 37.460 36.711 0.749 RESID 135 (I): H 8.720 8.720 9.268 -0.548 RESID 136 (V): N 124.580 124.580 129.223 -4.643 RESID 136 (V): HA 4.510 4.510 3.994 0.516 RESID 136 (V): C 176.090 176.090 175.998 0.092 RESID 136 (V): CA 62.140 62.140 63.648 -1.508 RESID 136 (V): CB 33.070 33.070 31.965 1.105 RESID 136 (V): H 9.160 9.160 8.734 0.426 RESID 137 (S): N 113.070 113.070 112.605 0.465 RESID 137 (S): HA 4.500 4.500 4.650 -0.150 RESID 137 (S): C 172.510 172.510 172.132 0.378 RESID 137 (S): CA 58.150 58.150 57.846 0.304 RESID 137 (S): CB 64.680 64.680 64.664 0.016 RESID 137 (S): H 7.440 7.440 7.558 -0.118 RESID 138 (I): N 126.300 126.300 125.891 0.409 RESID 138 (I): HA 4.360 4.360 4.158 0.202 RESID 138 (I): C 174.020 174.020 175.230 -1.210 RESID 138 (I): CA 62.300 62.300 61.559 0.741 RESID 138 (I): CB 40.970 40.970 38.681 2.289 RESID 138 (I): H 8.940 8.940 8.551 0.389 RESID 139 (R): N 128.650 128.650 126.558 2.092 RESID 139 (R): HA 4.830 4.830 4.909 -0.079 RESID 139 (R): CA 52.820 52.820 52.529 0.291 RESID 139 (R): CB 31.020 31.020 30.925 0.095 RESID 139 (R): H 8.690 8.690 8.596 0.094 RESID 140 (P): HA 4.020 4.020 4.085 -0.065 RESID 140 (P): C 175.400 175.400 176.732 -1.332 RESID 140 (P): CA 65.850 65.850 65.894 -0.045 RESID 140 (P): CB 31.900 31.900 31.756 0.144 RESID 141 (D): N 107.480 107.480 112.054 -4.574 RESID 141 (D): HA 4.640 4.640 4.752 -0.112 RESID 141 (D): C 176.210 176.210 174.704 1.506 RESID 141 (D): CA 52.160 52.160 52.788 -0.628 RESID 141 (D): CB 41.560 41.560 39.867 1.693 RESID 141 (D): H 7.880 7.880 8.644 -0.764 RESID 142 (R): N 116.320 116.320 120.397 -4.077 RESID 142 (R): HA 4.910 4.910 4.718 0.192 RESID 142 (R): C 172.740 172.740 173.636 -0.896 RESID 142 (R): CA 56.110 56.110 55.398 0.712 RESID 142 (R): CB 31.310 31.310 33.121 -1.812 RESID 142 (R): H 7.540 7.540 7.908 -0.368 RESID 143 (V): N 118.080 118.080 125.298 -7.218 RESID 143 (V): HA 4.860 4.860 4.956 -0.096 RESID 143 (V): C 173.950 173.950 174.469 -0.519 RESID 143 (V): CA 59.640 59.640 60.488 -0.848 RESID 143 (V): CB 35.410 35.410 36.192 -0.782 RESID 143 (V): H 8.790 8.790 9.095 -0.305 RESID 144 (V): N 124.770 124.770 129.212 -4.442 RESID 144 (V): HA 4.520 4.520 4.649 -0.129 RESID 144 (V): C 174.710 174.710 175.566 -0.856 RESID 144 (V): CA 61.800 61.800 63.013 -1.212 RESID 144 (V): CB 32.780 32.780 30.843 1.937 RESID 144 (V): H 8.570 8.570 8.206 0.364 RESID 145 (L): N 126.970 126.970 125.264 1.706 RESID 145 (L): HA 5.410 5.410 5.656 -0.246 RESID 145 (L): C 175.560 175.560 175.939 -0.379 RESID 145 (L): CA 52.410 52.410 51.998 0.412 RESID 145 (L): CB 45.360 45.360 45.045 0.315 RESID 145 (L): H 9.530 9.530 9.234 0.296 RESID 146 (Q): N 121.300 121.300 121.462 -0.162 RESID 146 (Q): HA 5.090 5.090 5.129 -0.039 RESID 146 (Q): C 175.110 175.110 174.706 0.404 RESID 146 (Q): CA 54.610 54.610 54.506 0.104 RESID 146 (Q): CB 36.000 36.000 29.578 6.422 RESID 146 (Q): H 9.250 9.250 9.116 0.134 RESID 147 (Y): N 128.770 128.770 128.982 -0.212 RESID 147 (Y): HA 4.910 4.910 4.954 -0.044 RESID 147 (Y): C 173.950 173.950 175.016 -1.066 RESID 147 (Y): CA 56.404 56.404 56.639 -0.235 RESID 147 (Y): CB 41.270 41.270 42.112 -0.842 RESID 147 (Y): H 9.190 9.190 9.335 -0.145 RESID 148 (Q): N 124.910 124.910 125.574 -0.664 RESID 148 (Q): HA 3.540 3.540 4.077 -0.537 RESID 148 (Q): C 175.820 175.820 175.508 0.312 RESID 148 (Q): CA 56.610 56.610 56.638 -0.028 RESID 148 (Q): CB 25.460 25.460 26.880 -1.420 RESID 148 (Q): H 9.160 9.160 9.580 -0.420 RESID 149 (G): N 103.460 103.460 102.678 0.782 RESID 149 (G): C 173.360 173.360 174.045 -0.685 RESID 149 (G): CA 45.300 45.300 45.258 0.042 RESID 149 (G): H 8.630 8.630 8.645 -0.015 RESID 150 (R): N 120.560 120.560 119.894 0.666 RESID 150 (R): HA 4.650 4.650 4.737 -0.087 RESID 150 (R): C 173.990 173.990 173.769 0.221 RESID 150 (R): CA 54.160 54.160 54.367 -0.207 RESID 150 (R): CB 33.070 33.070 33.197 -0.127 RESID 150 (R): H 7.800 7.800 7.503 0.297 RESID 151 (Y): N 118.850 118.850 120.873 -2.023 RESID 151 (Y): HA 5.850 5.850 5.917 -0.067 RESID 151 (Y): C 175.500 175.500 174.389 1.111 RESID 151 (Y): CA 56.480 56.480 54.910 1.570 RESID 151 (Y): CB 40.390 40.390 39.512 0.878 RESID 151 (Y): H 8.020 8.020 8.581 -0.561 RESID 152 (E): N 118.590 118.590 123.388 -4.798 RESID 152 (E): HA 5.090 5.090 4.623 0.467 RESID 152 (E): C 174.850 174.850 174.117 0.733 RESID 152 (E): CA 54.570 54.570 53.531 1.039 RESID 152 (E): CB 33.950 33.950 34.656 -0.706 RESID 152 (E): H 9.100 9.100 8.786 0.314 RESID 153 (V): N 117.250 117.250 120.466 -3.216 RESID 153 (V): HA 5.040 5.040 4.178 0.862 RESID 153 (V): C 174.730 174.730 174.132 0.598 RESID 153 (V): CA 60.560 60.560 62.459 -1.899 RESID 153 (V): CB 35.700 35.700 31.764 3.936 RESID 153 (V): H 8.640 8.640 8.643 -0.003 RESID 154 (L): N 129.430 129.430 129.174 0.256 RESID 154 (L): HA 4.790 4.790 4.819 -0.029 RESID 154 (L): C 174.970 174.970 175.643 -0.673 RESID 154 (L): CA 53.240 53.240 53.467 -0.227 RESID 154 (L): CB 44.480 44.480 45.095 -0.615 RESID 154 (L): H 9.060 9.060 9.093 -0.033 RESID 155 (G): N 112.180 112.180 113.572 -1.392 RESID 155 (G): C 172.900 172.900 174.450 -1.550 RESID 155 (G): CA 43.810 43.810 43.904 -0.094 RESID 155 (G): H 8.790 8.790 8.516 0.274 RESID 156 (L): N 122.040 122.040 121.362 0.678 RESID 156 (L): HA 3.740 3.740 4.151 -0.411 RESID 156 (L): C 176.740 176.740 175.856 0.884 RESID 156 (L): CA 54.730 54.730 56.077 -1.347 RESID 156 (L): CB 41.850 41.850 40.740 1.110 RESID 156 (L): H 7.680 7.680 7.898 -0.218 N HA C CA CB H RESID 92 (T): 2.663 0.252 1.038 -0.838 -0.964 0.757 RESID 93 (L): -0.351 0.092 2.753 -1.342 -0.532 -0.535 RESID 94 (N): 0.780 0.146 -0.455 1.151 -2.806 -0.104 RESID 95 (L): 2.480 0.807 0.210 -3.316 3.791 -0.517 RESID 96 (S): -0.924 0.039 -0.157 -0.720 1.770 0.283 RESID 97 (L): -3.321 0.107 -2.142 0.386 1.498 0.228 RESID 98 (T): 6.985 0.457 -0.040 -1.233 0.206 0.604 RESID 99 (G): -0.001 ----- ----- 0.778 ----- -0.099 RESID 100 (V): 1.071 0.015 0.820 2.320 2.706 -0.421 RESID 101 (M): 4.687 -0.066 -0.291 0.756 1.018 0.224 RESID 102 (A): 1.805 0.063 0.374 -0.147 -0.119 0.012 RESID 103 (G): -1.025 ----- -0.027 -0.449 ----- 0.434 RESID 104 (D): -5.032 0.171 0.648 -0.933 0.201 0.122 RESID 105 (D): 0.088 -0.011 1.656 -1.866 1.809 -0.361 RESID 106 (D): 3.726 -0.206 1.259 1.570 0.183 0.431 RESID 107 (S): -0.045 0.007 1.181 0.976 0.882 0.271 RESID 108 (R): 4.879 0.267 1.761 -2.012 1.063 0.227 RESID 109 (S): 2.223 0.486 -1.635 -0.422 1.444 -0.325 RESID 110 (I): -0.637 -0.294 -2.164 -0.310 3.192 -0.227 RESID 111 (A): -2.106 0.022 -1.656 -0.288 -0.166 0.127 RESID 112 (I): -4.300 -0.634 -0.496 1.092 -0.402 -0.070 RESID 113 (I): -0.433 0.272 0.014 -0.392 2.131 0.400 RESID 114 (S): 1.668 0.937 1.318 -0.006 0.340 0.434 RESID 115 (K): -2.553 0.081 -0.015 0.662 3.042 0.267 RESID 116 (D): 1.844 -0.095 -0.485 0.492 0.245 0.433 RESID 117 (N): -2.966 -0.168 -0.565 1.156 0.308 0.483 RESID 118 (E): 2.328 -0.119 -1.724 0.415 2.932 0.048 RESID 119 (Q): -3.644 0.252 -0.307 -1.258 1.704 -0.225 RESID 120 (F): -2.788 -0.075 -0.055 0.687 -0.654 0.227 RESID 121 (S): 0.014 0.431 2.061 -0.154 1.261 0.314 RESID 122 (R): 1.875 -0.118 -1.907 -0.766 4.402 0.649 RESID 123 (G): 4.188 ----- 0.041 -2.599 ----- 0.727 RESID 124 (V): -4.570 -0.572 -0.045 -0.232 -0.067 0.623 RESID 125 (N): -3.870 -0.007 0.088 1.216 -0.835 -0.196 RESID 126 (E): -0.508 -0.120 0.553 1.291 -0.494 -0.352 RESID 127 (E): -1.789 0.430 2.434 0.135 -0.828 -0.026 RESID 128 (V): -8.867 0.099 ----- -2.613 -1.084 -0.804 RESID 129 (P): ----- -0.145 -0.752 -0.926 -0.877 ----- RESID 130 (G): -4.573 ----- -0.141 0.893 ----- -0.321 RESID 131 (Y): -7.193 0.115 -1.342 0.611 3.549 -0.237 RESID 132 (N): -3.494 0.471 1.141 -0.959 -0.652 0.048 RESID 133 (A): -0.837 0.765 -1.429 0.005 1.672 -0.741 RESID 134 (K): -5.455 0.236 0.027 0.243 3.146 -0.185 RESID 135 (I): -5.095 0.045 0.991 0.332 0.749 -0.548 RESID 136 (V): -4.643 0.516 0.092 -1.508 1.105 0.426 RESID 137 (S): 0.465 -0.150 0.378 0.304 0.016 -0.118 RESID 138 (I): 0.409 0.202 -1.210 0.741 2.289 0.389 RESID 139 (R): 2.092 -0.079 ----- 0.291 0.095 0.094 RESID 140 (P): ----- -0.065 -1.332 -0.045 0.144 ----- RESID 141 (D): -4.574 -0.112 1.506 -0.628 1.693 -0.764 RESID 142 (R): -4.077 0.192 -0.896 0.712 -1.812 -0.368 RESID 143 (V): -7.218 -0.096 -0.519 -0.848 -0.782 -0.305 RESID 144 (V): -4.442 -0.129 -0.856 -1.212 1.937 0.364 RESID 145 (L): 1.706 -0.246 -0.379 0.412 0.315 0.296 RESID 146 (Q): -0.162 -0.039 0.404 0.104 6.422 0.134 RESID 147 (Y): -0.212 -0.044 -1.066 -0.235 -0.842 -0.145 RESID 148 (Q): -0.664 -0.537 0.312 -0.028 -1.420 -0.420 RESID 149 (G): 0.782 ----- -0.685 0.042 ----- -0.015 RESID 150 (R): 0.666 -0.087 0.221 -0.207 -0.127 0.297 RESID 151 (Y): -2.023 -0.067 1.111 1.570 0.878 -0.561 RESID 152 (E): -4.798 0.467 0.733 1.039 -0.706 0.314 RESID 153 (V): -3.216 0.862 0.598 -1.899 3.936 -0.003 RESID 154 (L): 0.256 -0.029 -0.673 -0.227 -0.615 -0.033 RESID 155 (G): -1.392 ----- -1.550 -0.094 ----- 0.274 RESID 156 (L): 0.678 -0.411 0.884 -1.347 1.110 -0.218 DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 64 Average Difference: 0.937 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 72 Average Difference: -0.052 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 63 Average Difference: -0.032 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 66 Average Difference: 0.185 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.900 ppm Count: 60 Average Difference: -0.846 +/- 1.716 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 64 Average Difference: -0.028 +/- 0.380 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 112.670 2.650 RESID 91 (S): HA 4.170 4.170 3.991 0.179 RESID 91 (S): C 177.020 177.020 175.723 1.297 RESID 91 (S): CA 58.480 58.480 60.499 -2.019 RESID 91 (S): CB 64.420 64.420 62.540 1.880 RESID 91 (S): H 8.640 8.640 8.970 -0.330 RESID 92 (T): N 118.300 118.300 116.483 1.817 RESID 92 (T): HA 4.460 4.460 4.349 0.111 RESID 92 (T): C 174.810 174.810 174.106 0.704 RESID 92 (T): CA 61.260 61.260 62.111 -0.851 RESID 92 (T): CB 68.780 68.780 69.809 -1.029 RESID 92 (T): H 8.890 8.890 7.869 1.021 RESID 93 (L): N 122.250 122.250 121.943 0.307 RESID 93 (L): HA 4.140 4.140 3.801 0.339 RESID 93 (L): C 177.330 177.330 174.170 3.160 RESID 93 (L): CA 54.820 54.820 55.647 -0.827 RESID 93 (L): CB 41.640 41.640 41.871 -0.231 RESID 93 (L): H 7.680 7.680 8.010 -0.330 RESID 94 (N): N 120.260 120.260 119.628 0.632 RESID 94 (N): HA 4.840 4.840 4.475 0.365 RESID 94 (N): C 173.790 173.790 172.975 0.815 RESID 94 (N): CA 52.740 52.740 51.909 0.831 RESID 94 (N): CB 36.290 36.290 38.781 -2.491 RESID 94 (N): H 7.920 7.920 7.745 0.175 RESID 95 (L): N 121.250 121.250 118.260 2.990 RESID 95 (L): HA 4.840 4.840 4.122 0.718 RESID 95 (L): C 175.480 175.480 175.570 -0.090 RESID 95 (L): CA 53.360 53.360 56.134 -2.774 RESID 95 (L): CB 46.830 46.830 42.214 4.617 RESID 95 (L): H 7.990 7.990 8.357 -0.367 RESID 96 (S): N 112.070 112.070 114.180 -2.110 RESID 96 (S): HA 4.870 4.870 4.594 0.276 RESID 96 (S): C 172.590 172.590 173.010 -0.420 RESID 96 (S): CA 56.770 56.770 57.105 -0.335 RESID 96 (S): CB 65.630 65.630 64.209 1.421 RESID 96 (S): H 8.430 8.430 8.174 0.256 RESID 97 (L): N 128.210 128.210 129.739 -1.529 RESID 97 (L): HA 4.780 4.780 4.391 0.389 RESID 97 (L): C 174.580 174.580 177.451 -2.871 RESID 97 (L): CA 54.070 54.070 55.649 -1.579 RESID 97 (L): CB 42.730 42.730 42.468 0.263 RESID 97 (L): H 9.440 9.440 8.816 0.624 RESID 98 (T): N 121.580 121.580 117.164 4.416 RESID 98 (T): HA 4.420 4.420 4.408 0.012 RESID 98 (T): C 175.360 175.360 175.411 -0.051 RESID 98 (T): CA 63.010 63.010 62.456 0.554 RESID 98 (T): CB 69.370 69.370 70.004 -0.634 RESID 98 (T): H 8.930 8.930 8.510 0.420 RESID 99 (G): N 108.440 108.440 110.695 -2.255 RESID 99 (G): CA 45.630 45.630 45.291 0.339 RESID 99 (G): H 7.800 7.800 7.977 -0.177 RESID 100 (V): N 119.030 119.030 118.100 0.930 RESID 100 (V): HA 4.680 4.680 4.925 -0.245 RESID 100 (V): C 175.420 175.420 174.870 0.550 RESID 100 (V): CA 62.010 62.010 59.347 2.663 RESID 100 (V): CB 36.410 36.410 33.894 2.516 RESID 100 (V): H 8.390 8.390 8.922 -0.532 RESID 101 (M): N 126.990 126.990 124.780 2.210 RESID 101 (M): HA 4.680 4.680 4.676 0.004 RESID 101 (M): C 174.730 174.730 175.464 -0.734 RESID 101 (M): CA 54.030 54.030 54.154 -0.124 RESID 101 (M): CB 33.160 33.160 32.478 0.682 RESID 101 (M): H 9.320 9.320 9.235 0.085 RESID 102 (A): N 128.080 128.080 126.978 1.102 RESID 102 (A): HA 4.320 4.320 4.294 0.026 RESID 102 (A): C 177.650 177.650 177.401 0.249 RESID 102 (A): CA 52.370 52.370 52.438 -0.068 RESID 102 (A): CB 19.280 19.280 19.366 -0.086 RESID 102 (A): H 8.740 8.740 8.505 0.235 RESID 103 (G): N 109.950 109.950 111.028 -1.078 RESID 103 (G): C 173.810 173.810 173.133 0.677 RESID 103 (G): CA 44.010 44.010 44.472 -0.463 RESID 103 (G): H 8.570 8.570 8.065 0.505 RESID 104 (D): N 120.520 120.520 123.790 -3.270 RESID 104 (D): HA 4.370 4.370 4.144 0.226 RESID 104 (D): C 176.050 176.050 175.688 0.362 RESID 104 (D): CA 55.650 55.650 57.272 -1.622 RESID 104 (D): CB 40.680 40.680 40.340 0.340 RESID 104 (D): H 8.660 8.660 8.624 0.036 RESID 105 (D): N 115.610 115.610 116.035 -0.425 RESID 105 (D): HA 4.620 4.620 4.598 0.022 RESID 105 (D): C 176.680 176.680 175.241 1.439 RESID 105 (D): CA 53.200 53.200 54.652 -1.452 RESID 105 (D): CB 42.730 42.730 40.861 1.869 RESID 105 (D): H 7.760 7.760 8.067 -0.307 RESID 106 (D): N 121.970 121.970 119.039 2.931 RESID 106 (D): HA 4.510 4.510 4.610 -0.100 RESID 106 (D): C 177.530 177.530 178.171 -0.641 RESID 106 (D): CA 56.730 56.730 56.709 0.021 RESID 106 (D): CB 40.680 40.680 40.291 0.389 RESID 106 (D): H 8.790 8.790 8.473 0.317 RESID 107 (S): N 115.680 115.680 117.568 -1.888 RESID 107 (S): HA 4.380 4.380 4.242 0.138 RESID 107 (S): C 175.460 175.460 175.451 0.009 RESID 107 (S): CA 60.430 60.430 61.010 -0.580 RESID 107 (S): CB 63.510 63.510 62.976 0.534 RESID 107 (S): H 8.580 8.580 8.345 0.235 RESID 108 (R): N 121.410 121.410 118.327 3.083 RESID 108 (R): HA 4.540 4.540 4.711 -0.171 RESID 108 (R): C 175.990 175.990 175.423 0.567 RESID 108 (R): CA 55.240 55.240 53.006 2.234 RESID 108 (R): CB 31.610 31.610 29.348 2.262 RESID 108 (R): H 7.970 7.970 8.360 -0.390 RESID 109 (S): N 117.450 117.450 117.277 0.173 RESID 109 (S): HA 4.680 4.680 4.672 0.008 RESID 109 (S): C 172.110 172.110 173.806 -1.696 RESID 109 (S): CA 58.770 58.770 58.551 0.219 RESID 109 (S): CB 63.880 63.880 64.478 -0.598 RESID 109 (S): H 7.580 7.580 7.725 -0.145 RESID 110 (I): N 121.550 121.550 122.510 -0.960 RESID 110 (I): HA 4.490 4.490 4.815 -0.325 RESID 110 (I): C 173.970 173.970 175.149 -1.179 RESID 110 (I): CA 58.930 58.930 58.590 0.340 RESID 110 (I): CB 41.290 41.290 36.826 4.464 RESID 110 (I): H 8.510 8.510 8.739 -0.229 RESID 111 (A): N 128.620 128.620 131.126 -2.506 RESID 111 (A): HA 4.760 4.760 4.452 0.308 RESID 111 (A): C 174.560 174.560 176.914 -2.354 RESID 111 (A): CA 50.460 50.460 51.423 -0.963 RESID 111 (A): CB 21.070 21.070 18.935 2.135 RESID 111 (A): H 9.360 9.360 9.139 0.221 RESID 112 (I): N 122.810 122.810 127.788 -4.978 RESID 112 (I): HA 4.790 4.790 5.141 -0.351 RESID 112 (I): C 174.950 174.950 175.424 -0.474 RESID 112 (I): CA 60.140 60.140 59.266 0.874 RESID 112 (I): CB 36.580 36.580 36.580 0.001 RESID 112 (I): H 8.780 8.780 8.049 0.731 RESID 113 (I): N 127.380 127.380 126.607 0.773 RESID 113 (I): HA 4.960 4.960 4.589 0.371 RESID 113 (I): C 175.110 175.110 174.771 0.339 RESID 113 (I): CA 58.600 58.600 59.199 -0.599 RESID 113 (I): CB 41.560 41.560 39.059 2.501 RESID 113 (I): H 9.170 9.170 8.821 0.349 RESID 114 (S): N 122.170 122.170 119.827 2.343 RESID 114 (S): HA 5.710 5.710 4.773 0.937 RESID 114 (S): C 173.950 173.950 172.716 1.234 RESID 114 (S): CA 56.780 56.780 56.789 -0.009 RESID 114 (S): CB 64.680 64.680 64.050 0.630 RESID 114 (S): H 9.570 9.570 9.184 0.386 RESID 115 (K): N 126.260 126.260 128.956 -2.696 RESID 115 (K): HA 4.620 4.620 4.617 0.003 RESID 115 (K): C 175.970 175.970 176.604 -0.634 RESID 115 (K): CA 56.030 56.030 55.155 0.875 RESID 115 (K): CB 35.820 35.820 33.576 2.244 RESID 115 (K): H 9.030 9.030 8.074 0.956 RESID 116 (D): N 129.000 129.000 130.007 -1.007 RESID 116 (D): HA 4.220 4.220 4.270 -0.050 RESID 116 (D): C 174.890 174.890 175.465 -0.575 RESID 116 (D): CA 56.400 56.400 55.558 0.842 RESID 116 (D): CB 39.800 39.800 40.178 -0.378 RESID 116 (D): H 9.690 9.690 9.407 0.283 RESID 117 (N): N 110.260 110.260 113.082 -2.822 RESID 117 (N): HA 4.170 4.170 4.379 -0.209 RESID 117 (N): C 173.570 173.570 174.013 -0.443 RESID 117 (N): CA 54.820 54.820 53.837 0.983 RESID 117 (N): CB 38.340 38.340 37.977 0.363 RESID 117 (N): H 8.800 8.800 8.641 0.159 RESID 118 (E): N 120.640 120.640 119.859 0.781 RESID 118 (E): HA 4.430 4.430 4.555 -0.125 RESID 118 (E): C 173.810 173.810 175.664 -1.854 RESID 118 (E): CA 55.070 55.070 54.747 0.323 RESID 118 (E): CB 32.780 32.780 30.686 2.094 RESID 118 (E): H 7.900 7.900 7.963 -0.063 RESID 119 (Q): N 120.410 120.410 127.595 -7.185 RESID 119 (Q): HA 4.840 4.840 4.572 0.268 RESID 119 (Q): C 175.340 175.340 175.457 -0.117 RESID 119 (Q): CA 55.360 55.360 56.875 -1.515 RESID 119 (Q): CB 31.020 31.020 29.037 1.983 RESID 119 (Q): H 8.210 8.210 8.745 -0.535 RESID 120 (F): N 122.210 122.210 125.877 -3.667 RESID 120 (F): HA 4.680 4.680 4.891 -0.211 RESID 120 (F): C 174.160 174.160 174.027 0.133 RESID 120 (F): CA 56.980 56.980 56.004 0.976 RESID 120 (F): CB 42.440 42.440 43.439 -0.999 RESID 120 (F): H 9.230 9.230 9.285 -0.055 RESID 121 (S): N 118.370 118.370 121.029 -2.659 RESID 121 (S): HA 5.430 5.430 4.684 0.746 RESID 121 (S): C 175.880 175.880 174.244 1.636 RESID 121 (S): CA 57.360 57.360 57.867 -0.507 RESID 121 (S): CB 64.460 64.460 62.861 1.599 RESID 121 (S): H 8.920 8.920 8.330 0.590 RESID 122 (R): N 126.630 126.630 126.073 0.557 RESID 122 (R): HA 4.870 4.870 4.789 0.081 RESID 122 (R): C 173.790 173.790 175.956 -2.166 RESID 122 (R): CA 53.120 53.120 53.883 -0.763 RESID 122 (R): CB 37.460 37.460 32.910 4.550 RESID 122 (R): H 9.490 9.490 9.005 0.485 RESID 123 (G): N 109.060 109.060 104.639 4.421 RESID 123 (G): C 172.860 172.860 172.821 0.039 RESID 123 (G): CA 42.430 42.430 44.786 -2.356 RESID 123 (G): H 8.870 8.870 8.041 0.829 RESID 124 (V): N 116.700 116.700 121.343 -4.643 RESID 124 (V): HA 3.360 3.360 3.758 -0.398 RESID 124 (V): C 176.760 176.760 176.627 0.133 RESID 124 (V): CA 64.840 64.840 64.239 0.601 RESID 124 (V): CB 31.610 31.610 30.953 0.657 RESID 124 (V): H 8.540 8.540 8.284 0.256 RESID 125 (N): N 117.960 117.960 123.591 -5.631 RESID 125 (N): HA 4.320 4.320 4.368 -0.048 RESID 125 (N): C 174.560 174.560 174.159 0.401 RESID 125 (N): CA 55.690 55.690 54.572 1.118 RESID 125 (N): CB 37.170 37.170 38.029 -0.859 RESID 125 (N): H 9.020 9.020 9.470 -0.450 RESID 126 (E): N 117.950 117.950 117.700 0.250 RESID 126 (E): HA 4.570 4.570 4.652 -0.082 RESID 126 (E): C 175.190 175.190 174.363 0.827 RESID 126 (E): CA 56.190 56.190 55.098 1.092 RESID 126 (E): CB 32.190 32.190 33.436 -1.246 RESID 126 (E): H 7.670 7.670 7.809 -0.139 RESID 127 (E): N 118.510 118.510 121.958 -3.448 RESID 127 (E): HA 5.110 5.110 4.690 0.420 RESID 127 (E): C 177.920 177.920 176.009 1.911 RESID 127 (E): CA 55.150 55.150 55.137 0.013 RESID 127 (E): CB 31.310 31.310 31.276 0.035 RESID 127 (E): H 8.560 8.560 8.667 -0.107 RESID 128 (V): N 113.770 113.770 124.652 -10.882 RESID 128 (V): HA 4.030 4.030 4.071 -0.041 RESID 128 (V): CA 59.640 59.640 60.854 -1.214 RESID 128 (V): CB 31.310 31.310 32.197 -0.887 RESID 128 (V): H 7.910 7.910 8.728 -0.818 RESID 129 (P): HA 3.980 3.980 4.347 -0.367 RESID 129 (P): C 176.210 176.210 176.979 -0.769 RESID 129 (P): CA 62.630 62.630 63.641 -1.011 RESID 129 (P): CB 30.730 30.730 31.809 -1.079 RESID 130 (G): N 106.860 106.860 111.043 -4.183 RESID 130 (G): C 173.280 173.280 173.779 -0.499 RESID 130 (G): CA 45.680 45.680 45.098 0.582 RESID 130 (G): H 7.970 7.970 8.645 -0.675 RESID 131 (Y): N 114.580 114.580 119.124 -4.544 RESID 131 (Y): HA 4.760 4.760 4.712 0.048 RESID 131 (Y): C 174.560 174.560 174.255 0.305 RESID 131 (Y): CA 56.520 56.520 56.252 0.268 RESID 131 (Y): CB 43.610 43.610 40.492 3.118 RESID 131 (Y): H 7.140 7.140 7.309 -0.169 RESID 132 (N): N 119.040 119.040 118.798 0.242 RESID 132 (N): HA 4.900 4.900 4.812 0.088 RESID 132 (N): C 174.710 174.710 174.375 0.335 RESID 132 (N): CA 52.040 52.040 52.850 -0.810 RESID 132 (N): CB 36.870 36.870 37.472 -0.602 RESID 132 (N): H 8.860 8.860 8.969 -0.109 RESID 133 (A): N 122.260 122.260 124.240 -1.980 RESID 133 (A): HA 5.090 5.090 4.707 0.383 RESID 133 (A): C 174.950 174.950 176.485 -1.535 RESID 133 (A): CA 50.880 50.880 51.430 -0.550 RESID 133 (A): CB 20.780 20.780 18.797 1.983 RESID 133 (A): H 7.300 7.300 7.905 -0.605 RESID 134 (K): N 122.430 122.430 127.463 -5.033 RESID 134 (K): HA 4.680 4.680 4.584 0.096 RESID 134 (K): C 176.030 176.030 176.341 -0.311 RESID 134 (K): CA 54.990 54.990 54.083 0.907 RESID 134 (K): CB 35.700 35.700 32.357 3.343 RESID 134 (K): H 8.350 8.350 8.880 -0.530 RESID 135 (I): N 124.520 124.520 129.304 -4.784 RESID 135 (I): HA 4.040 4.040 4.033 0.007 RESID 135 (I): C 176.230 176.230 176.483 -0.253 RESID 135 (I): CA 62.550 62.550 62.806 -0.256 RESID 135 (I): CB 37.460 37.460 36.240 1.220 RESID 135 (I): H 8.720 8.720 9.039 -0.319 RESID 136 (V): N 124.580 124.580 123.418 1.162 RESID 136 (V): HA 4.510 4.510 4.163 0.347 RESID 136 (V): C 176.090 176.090 175.898 0.192 RESID 136 (V): CA 62.140 62.140 62.071 0.070 RESID 136 (V): CB 33.070 33.070 31.803 1.267 RESID 136 (V): H 9.160 9.160 8.406 0.754 RESID 137 (S): N 113.070 113.070 113.930 -0.860 RESID 137 (S): HA 4.500 4.500 4.608 -0.108 RESID 137 (S): C 172.510 172.510 172.570 -0.060 RESID 137 (S): CA 58.150 58.150 58.277 -0.127 RESID 137 (S): CB 64.680 64.680 65.163 -0.483 RESID 137 (S): H 7.440 7.440 7.765 -0.325 RESID 138 (I): N 126.300 126.300 126.771 -0.471 RESID 138 (I): HA 4.360 4.360 4.311 0.049 RESID 138 (I): C 174.020 174.020 174.596 -0.576 RESID 138 (I): CA 62.300 62.300 60.744 1.556 RESID 138 (I): CB 40.970 40.970 39.773 1.198 RESID 138 (I): H 8.940 8.940 8.643 0.297 RESID 139 (R): N 128.650 128.650 128.109 0.541 RESID 139 (R): HA 4.830 4.830 4.897 -0.067 RESID 139 (R): CA 52.820 52.820 52.391 0.429 RESID 139 (R): CB 31.020 31.020 30.796 0.224 RESID 139 (R): H 8.690 8.690 8.121 0.569 RESID 140 (P): HA 4.020 4.020 4.083 -0.063 RESID 140 (P): C 175.400 175.400 176.644 -1.244 RESID 140 (P): CA 65.850 65.850 65.694 0.156 RESID 140 (P): CB 31.900 31.900 31.868 0.032 RESID 141 (D): N 107.480 107.480 112.009 -4.529 RESID 141 (D): HA 4.640 4.640 4.742 -0.102 RESID 141 (D): C 176.210 176.210 174.612 1.598 RESID 141 (D): CA 52.160 52.160 52.577 -0.417 RESID 141 (D): CB 41.560 41.560 40.051 1.509 RESID 141 (D): H 7.880 7.880 8.560 -0.680 RESID 142 (R): N 116.320 116.320 119.876 -3.556 RESID 142 (R): HA 4.910 4.910 4.731 0.179 RESID 142 (R): C 172.740 172.740 173.692 -0.952 RESID 142 (R): CA 56.110 56.110 55.247 0.863 RESID 142 (R): CB 31.310 31.310 32.336 -1.026 RESID 142 (R): H 7.540 7.540 7.279 0.261 RESID 143 (V): N 118.080 118.080 122.834 -4.754 RESID 143 (V): HA 4.860 4.860 4.679 0.181 RESID 143 (V): C 173.950 173.950 174.502 -0.552 RESID 143 (V): CA 59.640 59.640 60.057 -0.417 RESID 143 (V): CB 35.410 35.410 36.966 -1.556 RESID 143 (V): H 8.790 8.790 7.908 0.882 RESID 144 (V): N 124.770 124.770 123.186 1.584 RESID 144 (V): HA 4.520 4.520 4.931 -0.411 RESID 144 (V): C 174.710 174.710 174.362 0.348 RESID 144 (V): CA 61.800 61.800 61.176 0.624 RESID 144 (V): CB 32.780 32.780 32.782 -0.002 RESID 144 (V): H 8.570 8.570 9.022 -0.452 RESID 145 (L): N 126.970 126.970 123.085 3.885 RESID 145 (L): HA 5.410 5.410 5.517 -0.107 RESID 145 (L): C 175.560 175.560 174.998 0.562 RESID 145 (L): CA 52.410 52.410 52.104 0.306 RESID 145 (L): CB 45.360 45.360 45.224 0.136 RESID 145 (L): H 9.530 9.530 8.853 0.677 RESID 146 (Q): N 121.300 121.300 120.252 1.048 RESID 146 (Q): HA 5.090 5.090 5.100 -0.010 RESID 146 (Q): C 175.110 175.110 174.561 0.549 RESID 146 (Q): CA 54.610 54.610 54.371 0.239 RESID 146 (Q): CB 36.000 36.000 30.273 5.727 RESID 146 (Q): H 9.250 9.250 8.968 0.282 RESID 147 (Y): N 128.770 128.770 128.428 0.342 RESID 147 (Y): HA 4.910 4.910 4.971 -0.061 RESID 147 (Y): C 173.950 173.950 174.667 -0.717 RESID 147 (Y): CA 56.404 56.404 57.275 -0.871 RESID 147 (Y): CB 41.270 41.270 42.691 -1.421 RESID 147 (Y): H 9.190 9.190 9.404 -0.214 RESID 148 (Q): N 124.910 124.910 125.023 -0.113 RESID 148 (Q): HA 3.540 3.540 3.644 -0.104 RESID 148 (Q): C 175.820 175.820 174.887 0.933 RESID 148 (Q): CA 56.610 56.610 56.903 -0.293 RESID 148 (Q): CB 25.460 25.460 26.554 -1.094 RESID 148 (Q): H 9.160 9.160 8.676 0.484 RESID 149 (G): N 103.460 103.460 104.698 -1.238 RESID 149 (G): C 173.360 173.360 173.768 -0.408 RESID 149 (G): CA 45.300 45.300 44.902 0.398 RESID 149 (G): H 8.630 8.630 8.460 0.170 RESID 150 (R): N 120.560 120.560 119.069 1.491 RESID 150 (R): HA 4.650 4.650 4.839 -0.189 RESID 150 (R): C 173.990 173.990 173.991 -0.001 RESID 150 (R): CA 54.160 54.160 54.605 -0.445 RESID 150 (R): CB 33.070 33.070 32.958 0.112 RESID 150 (R): H 7.800 7.800 8.021 -0.221 RESID 151 (Y): N 118.850 118.850 122.828 -3.978 RESID 151 (Y): HA 5.850 5.850 5.856 -0.006 RESID 151 (Y): C 175.500 175.500 174.394 1.106 RESID 151 (Y): CA 56.480 56.480 55.635 0.845 RESID 151 (Y): CB 40.390 40.390 39.275 1.115 RESID 151 (Y): H 8.020 8.020 8.866 -0.846 RESID 152 (E): N 118.590 118.590 124.241 -5.651 RESID 152 (E): HA 5.090 5.090 4.577 0.513 RESID 152 (E): C 174.850 174.850 174.499 0.351 RESID 152 (E): CA 54.570 54.570 53.563 1.007 RESID 152 (E): CB 33.950 33.950 34.747 -0.797 RESID 152 (E): H 9.100 9.100 8.309 0.791 RESID 153 (V): N 117.250 117.250 118.387 -1.137 RESID 153 (V): HA 5.040 5.040 4.479 0.561 RESID 153 (V): C 174.730 174.730 174.367 0.363 RESID 153 (V): CA 60.560 60.560 61.585 -1.025 RESID 153 (V): CB 35.700 35.700 30.677 5.022 RESID 153 (V): H 8.640 8.640 8.541 0.099 RESID 154 (L): N 129.430 129.430 127.423 2.007 RESID 154 (L): HA 4.790 4.790 4.561 0.229 RESID 154 (L): C 174.970 174.970 176.639 -1.669 RESID 154 (L): CA 53.240 53.240 54.142 -0.902 RESID 154 (L): CB 44.480 44.480 42.750 1.730 RESID 154 (L): H 9.060 9.060 7.769 1.291 RESID 155 (G): N 112.180 112.180 112.262 -0.082 RESID 155 (G): C 172.900 172.900 174.626 -1.726 RESID 155 (G): CA 43.810 43.810 44.112 -0.302 RESID 155 (G): H 8.790 8.790 8.444 0.346 RESID 156 (L): N 122.040 122.040 121.771 0.269 RESID 156 (L): HA 3.740 3.740 3.988 -0.248 RESID 156 (L): C 176.740 176.740 175.966 0.774 RESID 156 (L): CA 54.730 54.730 56.021 -1.291 RESID 156 (L): CB 41.850 41.850 40.770 1.080 RESID 156 (L): H 7.680 7.680 7.667 0.013 N HA C CA CB H RESID 92 (T): 1.817 0.111 0.704 -0.851 -1.029 1.021 RESID 93 (L): 0.307 0.339 3.160 -0.827 -0.231 -0.330 RESID 94 (N): 0.632 0.365 0.815 0.831 -2.491 0.175 RESID 95 (L): 2.990 0.718 -0.090 -2.774 4.617 -0.367 RESID 96 (S): -2.110 0.276 -0.420 -0.335 1.421 0.256 RESID 97 (L): -1.529 0.389 -2.871 -1.579 0.263 0.624 RESID 98 (T): 4.416 0.012 -0.051 0.554 -0.634 0.420 RESID 99 (G): -2.255 ----- ----- 0.339 ----- -0.177 RESID 100 (V): 0.930 -0.245 0.550 2.663 2.516 -0.532 RESID 101 (M): 2.210 0.004 -0.734 -0.124 0.682 0.085 RESID 102 (A): 1.102 0.026 0.249 -0.068 -0.086 0.235 RESID 103 (G): -1.078 ----- 0.677 -0.463 ----- 0.505 RESID 104 (D): -3.270 0.226 0.362 -1.622 0.340 0.036 RESID 105 (D): -0.425 0.022 1.439 -1.452 1.869 -0.307 RESID 106 (D): 2.931 -0.100 -0.641 0.021 0.389 0.317 RESID 107 (S): -1.888 0.138 0.009 -0.580 0.534 0.235 RESID 108 (R): 3.083 -0.171 0.567 2.234 2.262 -0.390 RESID 109 (S): 0.173 0.008 -1.696 0.219 -0.598 -0.145 RESID 110 (I): -0.960 -0.325 -1.179 0.340 4.464 -0.229 RESID 111 (A): -2.506 0.308 -2.354 -0.963 2.135 0.221 RESID 112 (I): -4.978 -0.351 -0.474 0.874 0.001 0.731 RESID 113 (I): 0.773 0.371 0.339 -0.599 2.501 0.349 RESID 114 (S): 2.343 0.937 1.234 -0.009 0.630 0.386 RESID 115 (K): -2.696 0.003 -0.634 0.875 2.244 0.956 RESID 116 (D): -1.007 -0.050 -0.575 0.842 -0.378 0.283 RESID 117 (N): -2.822 -0.209 -0.443 0.983 0.363 0.159 RESID 118 (E): 0.781 -0.125 -1.854 0.323 2.094 -0.063 RESID 119 (Q): -7.185 0.268 -0.117 -1.515 1.983 -0.535 RESID 120 (F): -3.667 -0.211 0.133 0.976 -0.999 -0.055 RESID 121 (S): -2.659 0.746 1.636 -0.507 1.599 0.590 RESID 122 (R): 0.557 0.081 -2.166 -0.763 4.550 0.485 RESID 123 (G): 4.421 ----- 0.039 -2.356 ----- 0.829 RESID 124 (V): -4.643 -0.398 0.133 0.601 0.657 0.256 RESID 125 (N): -5.631 -0.048 0.401 1.118 -0.859 -0.450 RESID 126 (E): 0.250 -0.082 0.827 1.092 -1.246 -0.139 RESID 127 (E): -3.448 0.420 1.911 0.013 0.035 -0.107 RESID 128 (V): -10.882 -0.041 ----- -1.214 -0.887 -0.818 RESID 129 (P): ----- -0.367 -0.769 -1.011 -1.079 ----- RESID 130 (G): -4.183 ----- -0.499 0.582 ----- -0.675 RESID 131 (Y): -4.544 0.048 0.305 0.268 3.118 -0.169 RESID 132 (N): 0.242 0.088 0.335 -0.810 -0.602 -0.109 RESID 133 (A): -1.980 0.383 -1.535 -0.550 1.983 -0.605 RESID 134 (K): -5.033 0.096 -0.311 0.907 3.343 -0.530 RESID 135 (I): -4.784 0.007 -0.253 -0.256 1.220 -0.319 RESID 136 (V): 1.162 0.347 0.192 0.070 1.267 0.754 RESID 137 (S): -0.860 -0.108 -0.060 -0.127 -0.483 -0.325 RESID 138 (I): -0.471 0.049 -0.576 1.556 1.198 0.297 RESID 139 (R): 0.541 -0.067 ----- 0.429 0.224 0.569 RESID 140 (P): ----- -0.063 -1.244 0.156 0.032 ----- RESID 141 (D): -4.529 -0.102 1.598 -0.417 1.509 -0.680 RESID 142 (R): -3.556 0.179 -0.952 0.863 -1.026 0.261 RESID 143 (V): -4.754 0.181 -0.552 -0.417 -1.556 0.882 RESID 144 (V): 1.584 -0.411 0.348 0.624 -0.002 -0.452 RESID 145 (L): 3.885 -0.107 0.562 0.306 0.136 0.677 RESID 146 (Q): 1.048 -0.010 0.549 0.239 5.727 0.282 RESID 147 (Y): 0.342 -0.061 -0.717 -0.871 -1.421 -0.214 RESID 148 (Q): -0.113 -0.104 0.933 -0.293 -1.094 0.484 RESID 149 (G): -1.238 ----- -0.408 0.398 ----- 0.170 RESID 150 (R): 1.491 -0.189 -0.001 -0.445 0.112 -0.221 RESID 151 (Y): -3.978 -0.006 1.106 0.845 1.115 -0.846 RESID 152 (E): -5.651 0.513 0.351 1.007 -0.797 0.791 RESID 153 (V): -1.137 0.561 0.363 -1.025 5.022 0.099 RESID 154 (L): 2.007 0.229 -1.669 -0.902 1.730 1.291 RESID 155 (G): -0.082 ----- -1.726 -0.302 ----- 0.346 RESID 156 (L): 0.269 -0.248 0.774 -1.291 1.080 0.013 DATA CS_STAT_INFO N RMS: 3.179 ppm Count: 64 Average Difference: 1.056 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 72 Average Difference: -0.049 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 63 Average Difference: 0.058 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 66 Average Difference: 0.094 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.948 ppm Count: 60 Average Difference: -0.856 +/- 1.765 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: -0.093 +/- 0.486 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 112.671 2.649 RESID 91 (S): HA 4.170 4.170 4.091 0.079 RESID 91 (S): C 177.020 177.020 174.830 2.190 RESID 91 (S): CA 58.480 58.480 61.248 -2.768 RESID 91 (S): CB 64.420 64.420 61.837 2.583 RESID 91 (S): H 8.640 8.640 9.112 -0.472 RESID 92 (T): N 118.300 118.300 115.022 3.278 RESID 92 (T): HA 4.460 4.460 4.164 0.296 RESID 92 (T): C 174.810 174.810 173.217 1.593 RESID 92 (T): CA 61.260 61.260 62.061 -0.801 RESID 92 (T): CB 68.780 68.780 69.934 -1.154 RESID 92 (T): H 8.890 8.890 8.228 0.662 RESID 93 (L): N 122.250 122.250 122.423 -0.173 RESID 93 (L): HA 4.140 4.140 4.109 0.031 RESID 93 (L): C 177.330 177.330 174.921 2.409 RESID 93 (L): CA 54.820 54.820 55.578 -0.758 RESID 93 (L): CB 41.640 41.640 42.328 -0.688 RESID 93 (L): H 7.680 7.680 8.168 -0.488 RESID 94 (N): N 120.260 120.260 119.457 0.803 RESID 94 (N): HA 4.840 4.840 4.652 0.188 RESID 94 (N): C 173.790 173.790 174.663 -0.873 RESID 94 (N): CA 52.740 52.740 53.240 -0.500 RESID 94 (N): CB 36.290 36.290 39.052 -2.762 RESID 94 (N): H 7.920 7.920 8.196 -0.276 RESID 95 (L): N 121.250 121.250 121.826 -0.576 RESID 95 (L): HA 4.840 4.840 4.197 0.643 RESID 95 (L): C 175.480 175.480 176.502 -1.022 RESID 95 (L): CA 53.360 53.360 56.391 -3.031 RESID 95 (L): CB 46.830 46.830 43.002 3.828 RESID 95 (L): H 7.990 7.990 8.057 -0.067 RESID 96 (S): N 112.070 112.070 114.529 -2.459 RESID 96 (S): HA 4.870 4.870 4.797 0.073 RESID 96 (S): C 172.590 172.590 173.785 -1.195 RESID 96 (S): CA 56.770 56.770 57.354 -0.584 RESID 96 (S): CB 65.630 65.630 64.038 1.592 RESID 96 (S): H 8.430 8.430 8.108 0.322 RESID 97 (L): N 128.210 128.210 130.353 -2.143 RESID 97 (L): HA 4.780 4.780 4.401 0.379 RESID 97 (L): C 174.580 174.580 176.966 -2.386 RESID 97 (L): CA 54.070 54.070 55.514 -1.444 RESID 97 (L): CB 42.730 42.730 41.872 0.858 RESID 97 (L): H 9.440 9.440 9.283 0.157 RESID 98 (T): N 121.580 121.580 118.387 3.193 RESID 98 (T): HA 4.420 4.420 4.388 0.032 RESID 98 (T): C 175.360 175.360 175.394 -0.034 RESID 98 (T): CA 63.010 63.010 63.174 -0.164 RESID 98 (T): CB 69.370 69.370 69.893 -0.523 RESID 98 (T): H 8.930 8.930 8.498 0.432 RESID 99 (G): N 108.440 108.440 108.840 -0.400 RESID 99 (G): CA 45.630 45.630 45.776 -0.146 RESID 99 (G): H 7.800 7.800 7.959 -0.159 RESID 100 (V): N 119.030 119.030 119.931 -0.901 RESID 100 (V): HA 4.680 4.680 4.504 0.176 RESID 100 (V): C 175.420 175.420 175.493 -0.073 RESID 100 (V): CA 62.010 62.010 61.545 0.465 RESID 100 (V): CB 36.410 36.410 35.509 0.901 RESID 100 (V): H 8.390 8.390 7.837 0.553 RESID 101 (M): N 126.990 126.990 128.055 -1.065 RESID 101 (M): HA 4.680 4.680 4.642 0.038 RESID 101 (M): C 174.730 174.730 175.225 -0.495 RESID 101 (M): CA 54.030 54.030 54.280 -0.250 RESID 101 (M): CB 33.160 33.160 32.162 0.998 RESID 101 (M): H 9.320 9.320 9.279 0.041 RESID 102 (A): N 128.080 128.080 127.158 0.922 RESID 102 (A): HA 4.320 4.320 4.364 -0.044 RESID 102 (A): C 177.650 177.650 177.180 0.470 RESID 102 (A): CA 52.370 52.370 52.252 0.118 RESID 102 (A): CB 19.280 19.280 19.289 -0.009 RESID 102 (A): H 8.740 8.740 8.126 0.614 RESID 103 (G): N 109.950 109.950 111.006 -1.056 RESID 103 (G): C 173.810 173.810 173.273 0.537 RESID 103 (G): CA 44.010 44.010 44.243 -0.233 RESID 103 (G): H 8.570 8.570 8.020 0.550 RESID 104 (D): N 120.520 120.520 124.767 -4.247 RESID 104 (D): HA 4.370 4.370 4.111 0.259 RESID 104 (D): C 176.050 176.050 175.384 0.666 RESID 104 (D): CA 55.650 55.650 56.834 -1.184 RESID 104 (D): CB 40.680 40.680 40.547 0.133 RESID 104 (D): H 8.660 8.660 8.544 0.116 RESID 105 (D): N 115.610 115.610 118.035 -2.425 RESID 105 (D): HA 4.620 4.620 4.739 -0.119 RESID 105 (D): C 176.680 176.680 176.115 0.565 RESID 105 (D): CA 53.200 53.200 54.734 -1.534 RESID 105 (D): CB 42.730 42.730 42.051 0.679 RESID 105 (D): H 7.760 7.760 8.362 -0.602 RESID 106 (D): N 121.970 121.970 120.368 1.602 RESID 106 (D): HA 4.510 4.510 4.615 -0.105 RESID 106 (D): C 177.530 177.530 178.003 -0.473 RESID 106 (D): CA 56.730 56.730 55.997 0.733 RESID 106 (D): CB 40.680 40.680 40.852 -0.172 RESID 106 (D): H 8.790 8.790 8.574 0.216 RESID 107 (S): N 115.680 115.680 117.660 -1.980 RESID 107 (S): HA 4.380 4.380 4.231 0.149 RESID 107 (S): C 175.460 175.460 175.841 -0.381 RESID 107 (S): CA 60.430 60.430 60.813 -0.383 RESID 107 (S): CB 63.510 63.510 63.434 0.076 RESID 107 (S): H 8.580 8.580 8.114 0.466 RESID 108 (R): N 121.410 121.410 118.455 2.955 RESID 108 (R): HA 4.540 4.540 4.555 -0.015 RESID 108 (R): C 175.990 175.990 175.683 0.307 RESID 108 (R): CA 55.240 55.240 52.510 2.730 RESID 108 (R): CB 31.610 31.610 28.903 2.707 RESID 108 (R): H 7.970 7.970 8.236 -0.266 RESID 109 (S): N 117.450 117.450 117.498 -0.048 RESID 109 (S): HA 4.680 4.680 4.790 -0.110 RESID 109 (S): C 172.110 172.110 174.070 -1.960 RESID 109 (S): CA 58.770 58.770 58.038 0.731 RESID 109 (S): CB 63.880 63.880 64.049 -0.168 RESID 109 (S): H 7.580 7.580 7.555 0.025 RESID 110 (I): N 121.550 121.550 123.337 -1.787 RESID 110 (I): HA 4.490 4.490 4.726 -0.236 RESID 110 (I): C 173.970 173.970 175.155 -1.185 RESID 110 (I): CA 58.930 58.930 58.776 0.154 RESID 110 (I): CB 41.290 41.290 37.010 4.280 RESID 110 (I): H 8.510 8.510 9.122 -0.612 RESID 111 (A): N 128.620 128.620 131.236 -2.616 RESID 111 (A): HA 4.760 4.760 4.483 0.277 RESID 111 (A): C 174.560 174.560 177.070 -2.510 RESID 111 (A): CA 50.460 50.460 51.414 -0.954 RESID 111 (A): CB 21.070 21.070 18.965 2.105 RESID 111 (A): H 9.360 9.360 9.271 0.089 RESID 112 (I): N 122.810 122.810 127.640 -4.830 RESID 112 (I): HA 4.790 4.790 4.809 -0.019 RESID 112 (I): C 174.950 174.950 175.550 -0.600 RESID 112 (I): CA 60.140 60.140 59.664 0.476 RESID 112 (I): CB 36.580 36.580 36.259 0.321 RESID 112 (I): H 8.780 8.780 8.711 0.069 RESID 113 (I): N 127.380 127.380 129.011 -1.631 RESID 113 (I): HA 4.960 4.960 4.722 0.238 RESID 113 (I): C 175.110 175.110 175.204 -0.094 RESID 113 (I): CA 58.600 58.600 58.715 -0.115 RESID 113 (I): CB 41.560 41.560 40.346 1.214 RESID 113 (I): H 9.170 9.170 9.170 0.000 RESID 114 (S): N 122.170 122.170 116.667 5.503 RESID 114 (S): HA 5.710 5.710 5.166 0.544 RESID 114 (S): C 173.950 173.950 173.088 0.862 RESID 114 (S): CA 56.780 56.780 56.272 0.508 RESID 114 (S): CB 64.680 64.680 65.754 -1.074 RESID 114 (S): H 9.570 9.570 9.123 0.447 RESID 115 (K): N 126.260 126.260 125.011 1.249 RESID 115 (K): HA 4.620 4.620 4.539 0.081 RESID 115 (K): C 175.970 175.970 176.501 -0.531 RESID 115 (K): CA 56.030 56.030 55.335 0.695 RESID 115 (K): CB 35.820 35.820 33.484 2.336 RESID 115 (K): H 9.030 9.030 8.015 1.015 RESID 116 (D): N 129.000 129.000 127.331 1.669 RESID 116 (D): HA 4.220 4.220 4.327 -0.107 RESID 116 (D): C 174.890 174.890 175.484 -0.594 RESID 116 (D): CA 56.400 56.400 55.584 0.816 RESID 116 (D): CB 39.800 39.800 39.014 0.786 RESID 116 (D): H 9.690 9.690 9.164 0.526 RESID 117 (N): N 110.260 110.260 112.792 -2.532 RESID 117 (N): HA 4.170 4.170 4.342 -0.172 RESID 117 (N): C 173.570 173.570 173.746 -0.176 RESID 117 (N): CA 54.820 54.820 53.811 1.009 RESID 117 (N): CB 38.340 38.340 38.124 0.216 RESID 117 (N): H 8.800 8.800 8.681 0.119 RESID 118 (E): N 120.640 120.640 118.329 2.311 RESID 118 (E): HA 4.430 4.430 4.605 -0.175 RESID 118 (E): C 173.810 173.810 175.885 -2.075 RESID 118 (E): CA 55.070 55.070 54.583 0.487 RESID 118 (E): CB 32.780 32.780 30.131 2.648 RESID 118 (E): H 7.900 7.900 7.866 0.034 RESID 119 (Q): N 120.410 120.410 126.409 -5.999 RESID 119 (Q): HA 4.840 4.840 5.087 -0.247 RESID 119 (Q): C 175.340 175.340 175.667 -0.327 RESID 119 (Q): CA 55.360 55.360 57.100 -1.740 RESID 119 (Q): CB 31.020 31.020 29.788 1.232 RESID 119 (Q): H 8.210 8.210 8.834 -0.624 RESID 120 (F): N 122.210 122.210 124.646 -2.436 RESID 120 (F): HA 4.680 4.680 4.859 -0.179 RESID 120 (F): C 174.160 174.160 173.510 0.650 RESID 120 (F): CA 56.980 56.980 56.364 0.616 RESID 120 (F): CB 42.440 42.440 43.835 -1.395 RESID 120 (F): H 9.230 9.230 9.103 0.127 RESID 121 (S): N 118.370 118.370 121.071 -2.701 RESID 121 (S): HA 5.430 5.430 4.720 0.710 RESID 121 (S): C 175.880 175.880 173.654 2.226 RESID 121 (S): CA 57.360 57.360 57.626 -0.266 RESID 121 (S): CB 64.460 64.460 63.392 1.068 RESID 121 (S): H 8.920 8.920 7.980 0.940 RESID 122 (R): N 126.630 126.630 125.219 1.411 RESID 122 (R): HA 4.870 4.870 5.064 -0.194 RESID 122 (R): C 173.790 173.790 176.372 -2.582 RESID 122 (R): CA 53.120 53.120 53.726 -0.606 RESID 122 (R): CB 37.460 37.460 33.498 3.962 RESID 122 (R): H 9.490 9.490 9.003 0.487 RESID 123 (G): N 109.060 109.060 104.280 4.780 RESID 123 (G): C 172.860 172.860 172.959 -0.099 RESID 123 (G): CA 42.430 42.430 44.837 -2.407 RESID 123 (G): H 8.870 8.870 8.100 0.770 RESID 124 (V): N 116.700 116.700 120.126 -3.426 RESID 124 (V): HA 3.360 3.360 3.771 -0.411 RESID 124 (V): C 176.760 176.760 176.643 0.117 RESID 124 (V): CA 64.840 64.840 64.664 0.176 RESID 124 (V): CB 31.610 31.610 31.765 -0.155 RESID 124 (V): H 8.540 8.540 7.824 0.716 RESID 125 (N): N 117.960 117.960 122.335 -4.375 RESID 125 (N): HA 4.320 4.320 4.348 -0.028 RESID 125 (N): C 174.560 174.560 174.297 0.263 RESID 125 (N): CA 55.690 55.690 54.454 1.236 RESID 125 (N): CB 37.170 37.170 38.157 -0.987 RESID 125 (N): H 9.020 9.020 9.243 -0.223 RESID 126 (E): N 117.950 117.950 118.058 -0.108 RESID 126 (E): HA 4.570 4.570 4.701 -0.131 RESID 126 (E): C 175.190 175.190 174.802 0.388 RESID 126 (E): CA 56.190 56.190 54.845 1.345 RESID 126 (E): CB 32.190 32.190 32.958 -0.768 RESID 126 (E): H 7.670 7.670 7.854 -0.184 RESID 127 (E): N 118.510 118.510 120.437 -1.927 RESID 127 (E): HA 5.110 5.110 4.738 0.372 RESID 127 (E): C 177.920 177.920 175.589 2.331 RESID 127 (E): CA 55.150 55.150 55.104 0.046 RESID 127 (E): CB 31.310 31.310 31.800 -0.490 RESID 127 (E): H 8.560 8.560 8.696 -0.136 RESID 128 (V): N 113.770 113.770 121.712 -7.942 RESID 128 (V): HA 4.030 4.030 4.115 -0.085 RESID 128 (V): CA 59.640 59.640 60.632 -0.992 RESID 128 (V): CB 31.310 31.310 32.018 -0.708 RESID 128 (V): H 7.910 7.910 8.492 -0.582 RESID 129 (P): HA 3.980 3.980 4.264 -0.284 RESID 129 (P): C 176.210 176.210 176.876 -0.666 RESID 129 (P): CA 62.630 62.630 63.928 -1.298 RESID 129 (P): CB 30.730 30.730 31.629 -0.899 RESID 130 (G): N 106.860 106.860 111.585 -4.725 RESID 130 (G): C 173.280 173.280 173.491 -0.211 RESID 130 (G): CA 45.680 45.680 44.794 0.886 RESID 130 (G): H 7.970 7.970 8.499 -0.529 RESID 131 (Y): N 114.580 114.580 121.828 -7.248 RESID 131 (Y): HA 4.760 4.760 4.623 0.137 RESID 131 (Y): C 174.560 174.560 175.858 -1.298 RESID 131 (Y): CA 56.520 56.520 56.431 0.089 RESID 131 (Y): CB 43.610 43.610 40.338 3.272 RESID 131 (Y): H 7.140 7.140 7.474 -0.334 RESID 132 (N): N 119.040 119.040 121.626 -2.586 RESID 132 (N): HA 4.900 4.900 4.533 0.367 RESID 132 (N): C 174.710 174.710 173.836 0.874 RESID 132 (N): CA 52.040 52.040 53.367 -1.327 RESID 132 (N): CB 36.870 36.870 37.168 -0.298 RESID 132 (N): H 8.860 8.860 8.992 -0.132 RESID 133 (A): N 122.260 122.260 123.244 -0.984 RESID 133 (A): HA 5.090 5.090 4.401 0.689 RESID 133 (A): C 174.950 174.950 176.912 -1.962 RESID 133 (A): CA 50.880 50.880 51.133 -0.253 RESID 133 (A): CB 20.780 20.780 18.973 1.807 RESID 133 (A): H 7.300 7.300 7.833 -0.533 RESID 134 (K): N 122.430 122.430 126.552 -4.122 RESID 134 (K): HA 4.680 4.680 4.486 0.194 RESID 134 (K): C 176.030 176.030 175.969 0.061 RESID 134 (K): CA 54.990 54.990 54.444 0.547 RESID 134 (K): CB 35.700 35.700 33.094 2.606 RESID 134 (K): H 8.350 8.350 8.607 -0.257 RESID 135 (I): N 124.520 124.520 128.836 -4.316 RESID 135 (I): HA 4.040 4.040 4.018 0.022 RESID 135 (I): C 176.230 176.230 175.285 0.945 RESID 135 (I): CA 62.550 62.550 62.555 -0.005 RESID 135 (I): CB 37.460 37.460 36.546 0.914 RESID 135 (I): H 8.720 8.720 9.326 -0.606 RESID 136 (V): N 124.580 124.580 127.281 -2.701 RESID 136 (V): HA 4.510 4.510 3.956 0.554 RESID 136 (V): C 176.090 176.090 175.422 0.668 RESID 136 (V): CA 62.140 62.140 63.803 -1.663 RESID 136 (V): CB 33.070 33.070 31.939 1.131 RESID 136 (V): H 9.160 9.160 8.084 1.076 RESID 137 (S): N 113.070 113.070 113.543 -0.473 RESID 137 (S): HA 4.500 4.500 4.484 0.016 RESID 137 (S): C 172.510 172.510 172.462 0.048 RESID 137 (S): CA 58.150 58.150 57.877 0.273 RESID 137 (S): CB 64.680 64.680 64.594 0.086 RESID 137 (S): H 7.440 7.440 7.509 -0.069 RESID 138 (I): N 126.300 126.300 126.179 0.121 RESID 138 (I): HA 4.360 4.360 4.241 0.119 RESID 138 (I): C 174.020 174.020 174.916 -0.896 RESID 138 (I): CA 62.300 62.300 61.239 1.061 RESID 138 (I): CB 40.970 40.970 39.332 1.638 RESID 138 (I): H 8.940 8.940 8.557 0.383 RESID 139 (R): N 128.650 128.650 128.378 0.272 RESID 139 (R): HA 4.830 4.830 4.916 -0.086 RESID 139 (R): CA 52.820 52.820 52.527 0.293 RESID 139 (R): CB 31.020 31.020 30.425 0.595 RESID 139 (R): H 8.690 8.690 8.603 0.087 RESID 140 (P): HA 4.020 4.020 4.114 -0.094 RESID 140 (P): C 175.400 175.400 176.399 -0.999 RESID 140 (P): CA 65.850 65.850 65.596 0.254 RESID 140 (P): CB 31.900 31.900 31.721 0.179 RESID 141 (D): N 107.480 107.480 112.383 -4.903 RESID 141 (D): HA 4.640 4.640 4.707 -0.067 RESID 141 (D): C 176.210 176.210 174.686 1.524 RESID 141 (D): CA 52.160 52.160 52.651 -0.491 RESID 141 (D): CB 41.560 41.560 39.839 1.721 RESID 141 (D): H 7.880 7.880 8.461 -0.581 RESID 142 (R): N 116.320 116.320 119.991 -3.671 RESID 142 (R): HA 4.910 4.910 4.832 0.078 RESID 142 (R): C 172.740 172.740 173.698 -0.958 RESID 142 (R): CA 56.110 56.110 55.302 0.808 RESID 142 (R): CB 31.310 31.310 33.432 -2.122 RESID 142 (R): H 7.540 7.540 7.535 0.005 RESID 143 (V): N 118.080 118.080 124.423 -6.343 RESID 143 (V): HA 4.860 4.860 4.951 -0.091 RESID 143 (V): C 173.950 173.950 174.731 -0.781 RESID 143 (V): CA 59.640 59.640 60.947 -1.307 RESID 143 (V): CB 35.410 35.410 36.268 -0.858 RESID 143 (V): H 8.790 8.790 9.061 -0.271 RESID 144 (V): N 124.770 124.770 128.758 -3.988 RESID 144 (V): HA 4.520 4.520 4.352 0.168 RESID 144 (V): C 174.710 174.710 176.426 -1.716 RESID 144 (V): CA 61.800 61.800 61.760 0.040 RESID 144 (V): CB 32.780 32.780 29.192 3.588 RESID 144 (V): H 8.570 8.570 8.321 0.249 RESID 145 (L): N 126.970 126.970 122.698 4.272 RESID 145 (L): HA 5.410 5.410 5.272 0.138 RESID 145 (L): C 175.560 175.560 176.668 -1.108 RESID 145 (L): CA 52.410 52.410 53.271 -0.861 RESID 145 (L): CB 45.360 45.360 43.372 1.988 RESID 145 (L): H 9.530 9.530 8.291 1.239 RESID 146 (Q): N 121.300 121.300 117.353 3.947 RESID 146 (Q): HA 5.090 5.090 5.434 -0.344 RESID 146 (Q): C 175.110 175.110 174.677 0.433 RESID 146 (Q): CA 54.610 54.610 54.545 0.065 RESID 146 (Q): CB 36.000 36.000 31.300 4.700 RESID 146 (Q): H 9.250 9.250 8.729 0.521 RESID 147 (Y): N 128.770 128.770 127.156 1.614 RESID 147 (Y): HA 4.910 4.910 4.934 -0.024 RESID 147 (Y): C 173.950 173.950 174.900 -0.950 RESID 147 (Y): CA 56.404 56.404 57.245 -0.841 RESID 147 (Y): CB 41.270 41.270 42.499 -1.229 RESID 147 (Y): H 9.190 9.190 9.328 -0.138 RESID 148 (Q): N 124.910 124.910 125.173 -0.263 RESID 148 (Q): HA 3.540 3.540 4.081 -0.541 RESID 148 (Q): C 175.820 175.820 175.851 -0.031 RESID 148 (Q): CA 56.610 56.610 56.722 -0.112 RESID 148 (Q): CB 25.460 25.460 26.941 -1.481 RESID 148 (Q): H 9.160 9.160 9.593 -0.433 RESID 149 (G): N 103.460 103.460 101.765 1.695 RESID 149 (G): C 173.360 173.360 174.144 -0.784 RESID 149 (G): CA 45.300 45.300 45.264 0.036 RESID 149 (G): H 8.630 8.630 8.753 -0.123 RESID 150 (R): N 120.560 120.560 119.202 1.358 RESID 150 (R): HA 4.650 4.650 4.857 -0.207 RESID 150 (R): C 173.990 173.990 174.062 -0.072 RESID 150 (R): CA 54.160 54.160 54.330 -0.169 RESID 150 (R): CB 33.070 33.070 32.711 0.359 RESID 150 (R): H 7.800 7.800 7.787 0.013 RESID 151 (Y): N 118.850 118.850 120.604 -1.754 RESID 151 (Y): HA 5.850 5.850 5.874 -0.024 RESID 151 (Y): C 175.500 175.500 174.554 0.946 RESID 151 (Y): CA 56.480 56.480 55.590 0.890 RESID 151 (Y): CB 40.390 40.390 39.332 1.058 RESID 151 (Y): H 8.020 8.020 8.688 -0.668 RESID 152 (E): N 118.590 118.590 124.668 -6.078 RESID 152 (E): HA 5.090 5.090 4.539 0.551 RESID 152 (E): C 174.850 174.850 174.759 0.091 RESID 152 (E): CA 54.570 54.570 53.302 1.268 RESID 152 (E): CB 33.950 33.950 34.468 -0.518 RESID 152 (E): H 9.100 9.100 8.672 0.428 RESID 153 (V): N 117.250 117.250 119.166 -1.916 RESID 153 (V): HA 5.040 5.040 4.304 0.736 RESID 153 (V): C 174.730 174.730 174.124 0.606 RESID 153 (V): CA 60.560 60.560 62.552 -1.992 RESID 153 (V): CB 35.700 35.700 30.904 4.796 RESID 153 (V): H 8.640 8.640 8.559 0.081 RESID 154 (L): N 129.430 129.430 128.602 0.828 RESID 154 (L): HA 4.790 4.790 4.783 0.007 RESID 154 (L): C 174.970 174.970 176.238 -1.268 RESID 154 (L): CA 53.240 53.240 53.588 -0.348 RESID 154 (L): CB 44.480 44.480 44.945 -0.465 RESID 154 (L): H 9.060 9.060 9.065 -0.005 RESID 155 (G): N 112.180 112.180 113.853 -1.673 RESID 155 (G): C 172.900 172.900 174.357 -1.457 RESID 155 (G): CA 43.810 43.810 43.800 0.011 RESID 155 (G): H 8.790 8.790 8.421 0.369 RESID 156 (L): N 122.040 122.040 121.366 0.674 RESID 156 (L): HA 3.740 3.740 4.117 -0.377 RESID 156 (L): C 176.740 176.740 175.403 1.337 RESID 156 (L): CA 54.730 54.730 55.806 -1.076 RESID 156 (L): CB 41.850 41.850 41.284 0.566 RESID 156 (L): H 7.680 7.680 7.965 -0.285 N HA C CA CB H RESID 92 (T): 3.278 0.296 1.593 -0.801 -1.154 0.662 RESID 93 (L): -0.173 0.031 2.409 -0.758 -0.688 -0.488 RESID 94 (N): 0.803 0.188 -0.873 -0.500 -2.762 -0.276 RESID 95 (L): -0.576 0.643 -1.022 -3.031 3.828 -0.067 RESID 96 (S): -2.459 0.073 -1.195 -0.584 1.592 0.322 RESID 97 (L): -2.143 0.379 -2.386 -1.444 0.858 0.157 RESID 98 (T): 3.193 0.032 -0.034 -0.164 -0.523 0.432 RESID 99 (G): -0.400 ----- ----- -0.146 ----- -0.159 RESID 100 (V): -0.901 0.176 -0.073 0.465 0.901 0.553 RESID 101 (M): -1.065 0.038 -0.495 -0.250 0.998 0.041 RESID 102 (A): 0.922 -0.044 0.470 0.118 -0.009 0.614 RESID 103 (G): -1.056 ----- 0.537 -0.233 ----- 0.550 RESID 104 (D): -4.247 0.259 0.666 -1.184 0.133 0.116 RESID 105 (D): -2.425 -0.119 0.565 -1.534 0.679 -0.602 RESID 106 (D): 1.602 -0.105 -0.473 0.733 -0.172 0.216 RESID 107 (S): -1.980 0.149 -0.381 -0.383 0.076 0.466 RESID 108 (R): 2.955 -0.015 0.307 2.730 2.707 -0.266 RESID 109 (S): -0.048 -0.110 -1.960 0.731 -0.168 0.025 RESID 110 (I): -1.787 -0.236 -1.185 0.154 4.280 -0.612 RESID 111 (A): -2.616 0.277 -2.510 -0.954 2.105 0.089 RESID 112 (I): -4.830 -0.019 -0.600 0.476 0.321 0.069 RESID 113 (I): -1.631 0.238 -0.094 -0.115 1.214 0.000 RESID 114 (S): 5.503 0.544 0.862 0.508 -1.074 0.447 RESID 115 (K): 1.249 0.081 -0.531 0.695 2.336 1.015 RESID 116 (D): 1.669 -0.107 -0.594 0.816 0.786 0.526 RESID 117 (N): -2.532 -0.172 -0.176 1.009 0.216 0.119 RESID 118 (E): 2.311 -0.175 -2.075 0.487 2.648 0.034 RESID 119 (Q): -5.999 -0.247 -0.327 -1.740 1.232 -0.624 RESID 120 (F): -2.436 -0.179 0.650 0.616 -1.395 0.127 RESID 121 (S): -2.701 0.710 2.226 -0.266 1.068 0.940 RESID 122 (R): 1.411 -0.194 -2.582 -0.606 3.962 0.487 RESID 123 (G): 4.780 ----- -0.099 -2.407 ----- 0.770 RESID 124 (V): -3.426 -0.411 0.117 0.176 -0.155 0.716 RESID 125 (N): -4.375 -0.028 0.263 1.236 -0.987 -0.223 RESID 126 (E): -0.108 -0.131 0.388 1.345 -0.768 -0.184 RESID 127 (E): -1.927 0.372 2.331 0.046 -0.490 -0.136 RESID 128 (V): -7.942 -0.085 ----- -0.992 -0.708 -0.582 RESID 129 (P): ----- -0.284 -0.666 -1.298 -0.899 ----- RESID 130 (G): -4.725 ----- -0.211 0.886 ----- -0.529 RESID 131 (Y): -7.248 0.137 -1.298 0.089 3.272 -0.334 RESID 132 (N): -2.586 0.367 0.874 -1.327 -0.298 -0.132 RESID 133 (A): -0.984 0.689 -1.962 -0.253 1.807 -0.533 RESID 134 (K): -4.122 0.194 0.061 0.547 2.606 -0.257 RESID 135 (I): -4.316 0.022 0.945 -0.005 0.914 -0.606 RESID 136 (V): -2.701 0.554 0.668 -1.663 1.131 1.076 RESID 137 (S): -0.473 0.016 0.048 0.273 0.086 -0.069 RESID 138 (I): 0.121 0.119 -0.896 1.061 1.638 0.383 RESID 139 (R): 0.272 -0.086 ----- 0.293 0.595 0.087 RESID 140 (P): ----- -0.094 -0.999 0.254 0.179 ----- RESID 141 (D): -4.903 -0.067 1.524 -0.491 1.721 -0.581 RESID 142 (R): -3.671 0.078 -0.958 0.808 -2.122 0.005 RESID 143 (V): -6.343 -0.091 -0.781 -1.307 -0.858 -0.271 RESID 144 (V): -3.988 0.168 -1.716 0.040 3.588 0.249 RESID 145 (L): 4.272 0.138 -1.108 -0.861 1.988 1.239 RESID 146 (Q): 3.947 -0.344 0.433 0.065 4.700 0.521 RESID 147 (Y): 1.614 -0.024 -0.950 -0.841 -1.229 -0.138 RESID 148 (Q): -0.263 -0.541 -0.031 -0.112 -1.481 -0.433 RESID 149 (G): 1.695 ----- -0.784 0.036 ----- -0.123 RESID 150 (R): 1.358 -0.207 -0.072 -0.169 0.359 0.013 RESID 151 (Y): -1.754 -0.024 0.946 0.890 1.058 -0.668 RESID 152 (E): -6.078 0.551 0.091 1.268 -0.518 0.428 RESID 153 (V): -1.916 0.736 0.606 -1.992 4.796 0.081 RESID 154 (L): 0.828 0.007 -1.268 -0.348 -0.465 -0.005 RESID 155 (G): -1.673 ----- -1.457 0.011 ----- 0.369 RESID 156 (L): 0.674 -0.377 1.337 -1.076 0.566 -0.285 DATA CS_STAT_INFO N RMS: 3.175 ppm Count: 64 Average Difference: 1.100 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 72 Average Difference: -0.036 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 63 Average Difference: 0.186 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 66 Average Difference: 0.208 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.862 ppm Count: 60 Average Difference: -0.777 +/- 1.706 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 64 Average Difference: -0.067 +/- 0.463 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 112.934 2.386 RESID 91 (S): HA 4.170 4.170 4.158 0.012 RESID 91 (S): C 177.020 177.020 175.118 1.902 RESID 91 (S): CA 58.480 58.480 60.083 -1.603 RESID 91 (S): CB 64.420 64.420 62.790 1.630 RESID 91 (S): H 8.640 8.640 8.366 0.274 RESID 92 (T): N 118.300 118.300 116.867 1.433 RESID 92 (T): HA 4.460 4.460 4.128 0.332 RESID 92 (T): C 174.810 174.810 174.895 -0.085 RESID 92 (T): CA 61.260 61.260 63.448 -2.188 RESID 92 (T): CB 68.780 68.780 68.592 0.188 RESID 92 (T): H 8.890 8.890 8.310 0.580 RESID 93 (L): N 122.250 122.250 121.168 1.082 RESID 93 (L): HA 4.140 4.140 3.989 0.151 RESID 93 (L): C 177.330 177.330 174.380 2.950 RESID 93 (L): CA 54.820 54.820 55.494 -0.674 RESID 93 (L): CB 41.640 41.640 41.584 0.056 RESID 93 (L): H 7.680 7.680 7.899 -0.219 RESID 94 (N): N 120.260 120.260 119.611 0.649 RESID 94 (N): HA 4.840 4.840 4.728 0.112 RESID 94 (N): C 173.790 173.790 173.100 0.690 RESID 94 (N): CA 52.740 52.740 53.055 -0.315 RESID 94 (N): CB 36.290 36.290 39.531 -3.241 RESID 94 (N): H 7.920 7.920 8.020 -0.100 RESID 95 (L): N 121.250 121.250 123.157 -1.907 RESID 95 (L): HA 4.840 4.840 4.455 0.385 RESID 95 (L): C 175.480 175.480 173.361 2.119 RESID 95 (L): CA 53.360 53.360 55.318 -1.958 RESID 95 (L): CB 46.830 46.830 44.533 2.297 RESID 95 (L): H 7.990 7.990 8.341 -0.351 RESID 96 (S): N 112.070 112.070 113.703 -1.633 RESID 96 (S): HA 4.870 4.870 4.925 -0.055 RESID 96 (S): C 172.590 172.590 172.976 -0.386 RESID 96 (S): CA 56.770 56.770 57.521 -0.751 RESID 96 (S): CB 65.630 65.630 64.054 1.576 RESID 96 (S): H 8.430 8.430 8.231 0.199 RESID 97 (L): N 128.210 128.210 129.539 -1.329 RESID 97 (L): HA 4.780 4.780 4.585 0.195 RESID 97 (L): C 174.580 174.580 176.606 -2.026 RESID 97 (L): CA 54.070 54.070 53.457 0.613 RESID 97 (L): CB 42.730 42.730 41.459 1.271 RESID 97 (L): H 9.440 9.440 9.065 0.375 RESID 98 (T): N 121.580 121.580 116.628 4.952 RESID 98 (T): HA 4.420 4.420 4.028 0.392 RESID 98 (T): C 175.360 175.360 175.642 -0.282 RESID 98 (T): CA 63.010 63.010 64.654 -1.644 RESID 98 (T): CB 69.370 69.370 69.167 0.203 RESID 98 (T): H 8.930 8.930 8.401 0.529 RESID 99 (G): N 108.440 108.440 108.738 -0.298 RESID 99 (G): CA 45.630 45.630 45.141 0.489 RESID 99 (G): H 7.800 7.800 8.060 -0.260 RESID 100 (V): N 119.030 119.030 119.161 -0.131 RESID 100 (V): HA 4.680 4.680 4.998 -0.318 RESID 100 (V): C 175.420 175.420 175.414 0.006 RESID 100 (V): CA 62.010 62.010 58.906 3.104 RESID 100 (V): CB 36.410 36.410 33.774 2.636 RESID 100 (V): H 8.390 8.390 8.195 0.195 RESID 101 (M): N 126.990 126.990 124.756 2.234 RESID 101 (M): HA 4.680 4.680 4.617 0.063 RESID 101 (M): C 174.730 174.730 175.500 -0.770 RESID 101 (M): CA 54.030 54.030 53.381 0.649 RESID 101 (M): CB 33.160 33.160 30.073 3.087 RESID 101 (M): H 9.320 9.320 9.144 0.176 RESID 102 (A): N 128.080 128.080 126.786 1.294 RESID 102 (A): HA 4.320 4.320 4.771 -0.451 RESID 102 (A): C 177.650 177.650 177.860 -0.210 RESID 102 (A): CA 52.370 52.370 51.812 0.557 RESID 102 (A): CB 19.280 19.280 19.344 -0.064 RESID 102 (A): H 8.740 8.740 8.019 0.721 RESID 103 (G): N 109.950 109.950 111.278 -1.328 RESID 103 (G): C 173.810 173.810 173.136 0.674 RESID 103 (G): CA 44.010 44.010 44.398 -0.388 RESID 103 (G): H 8.570 8.570 8.006 0.564 RESID 104 (D): N 120.520 120.520 125.873 -5.353 RESID 104 (D): HA 4.370 4.370 4.187 0.183 RESID 104 (D): C 176.050 176.050 176.001 0.049 RESID 104 (D): CA 55.650 55.650 58.034 -2.384 RESID 104 (D): CB 40.680 40.680 40.187 0.493 RESID 104 (D): H 8.660 8.660 8.739 -0.079 RESID 105 (D): N 115.610 115.610 117.417 -1.807 RESID 105 (D): HA 4.620 4.620 4.839 -0.219 RESID 105 (D): C 176.680 176.680 175.243 1.437 RESID 105 (D): CA 53.200 53.200 54.354 -1.154 RESID 105 (D): CB 42.730 42.730 42.390 0.340 RESID 105 (D): H 7.760 7.760 8.353 -0.593 RESID 106 (D): N 121.970 121.970 120.097 1.873 RESID 106 (D): HA 4.510 4.510 4.687 -0.177 RESID 106 (D): C 177.530 177.530 178.496 -0.966 RESID 106 (D): CA 56.730 56.730 56.080 0.650 RESID 106 (D): CB 40.680 40.680 41.124 -0.444 RESID 106 (D): H 8.790 8.790 8.552 0.238 RESID 107 (S): N 115.680 115.680 116.900 -1.220 RESID 107 (S): HA 4.380 4.380 4.214 0.166 RESID 107 (S): C 175.460 175.460 175.534 -0.074 RESID 107 (S): CA 60.430 60.430 60.967 -0.537 RESID 107 (S): CB 63.510 63.510 63.288 0.222 RESID 107 (S): H 8.580 8.580 8.300 0.280 RESID 108 (R): N 121.410 121.410 118.217 3.193 RESID 108 (R): HA 4.540 4.540 4.665 -0.125 RESID 108 (R): C 175.990 175.990 175.557 0.433 RESID 108 (R): CA 55.240 55.240 53.371 1.869 RESID 108 (R): CB 31.610 31.610 29.520 2.090 RESID 108 (R): H 7.970 7.970 7.998 -0.028 RESID 109 (S): N 117.450 117.450 117.298 0.152 RESID 109 (S): HA 4.680 4.680 5.026 -0.346 RESID 109 (S): C 172.110 172.110 173.146 -1.036 RESID 109 (S): CA 58.770 58.770 57.290 1.480 RESID 109 (S): CB 63.880 63.880 64.436 -0.556 RESID 109 (S): H 7.580 7.580 7.514 0.066 RESID 110 (I): N 121.550 121.550 125.380 -3.830 RESID 110 (I): HA 4.490 4.490 4.825 -0.335 RESID 110 (I): C 173.970 173.970 175.465 -1.495 RESID 110 (I): CA 58.930 58.930 58.233 0.697 RESID 110 (I): CB 41.290 41.290 37.417 3.873 RESID 110 (I): H 8.510 8.510 8.895 -0.385 RESID 111 (A): N 128.620 128.620 131.430 -2.810 RESID 111 (A): HA 4.760 4.760 4.353 0.407 RESID 111 (A): C 174.560 174.560 176.721 -2.161 RESID 111 (A): CA 50.460 50.460 52.007 -1.547 RESID 111 (A): CB 21.070 21.070 18.287 2.783 RESID 111 (A): H 9.360 9.360 8.688 0.672 RESID 112 (I): N 122.810 122.810 127.426 -4.616 RESID 112 (I): HA 4.790 4.790 4.922 -0.132 RESID 112 (I): C 174.950 174.950 175.507 -0.557 RESID 112 (I): CA 60.140 60.140 59.666 0.474 RESID 112 (I): CB 36.580 36.580 36.513 0.067 RESID 112 (I): H 8.780 8.780 8.585 0.195 RESID 113 (I): N 127.380 127.380 129.167 -1.787 RESID 113 (I): HA 4.960 4.960 4.582 0.378 RESID 113 (I): C 175.110 175.110 175.793 -0.683 RESID 113 (I): CA 58.600 58.600 58.640 -0.040 RESID 113 (I): CB 41.560 41.560 38.474 3.086 RESID 113 (I): H 9.170 9.170 9.024 0.146 RESID 114 (S): N 122.170 122.170 121.719 0.451 RESID 114 (S): HA 5.710 5.710 5.105 0.605 RESID 114 (S): C 173.950 173.950 173.364 0.586 RESID 114 (S): CA 56.780 56.780 56.285 0.494 RESID 114 (S): CB 64.680 64.680 64.899 -0.219 RESID 114 (S): H 9.570 9.570 9.221 0.349 RESID 115 (K): N 126.260 126.260 126.032 0.228 RESID 115 (K): HA 4.620 4.620 4.533 0.087 RESID 115 (K): C 175.970 175.970 176.349 -0.379 RESID 115 (K): CA 56.030 56.030 55.245 0.785 RESID 115 (K): CB 35.820 35.820 33.869 1.951 RESID 115 (K): H 9.030 9.030 7.948 1.082 RESID 116 (D): N 129.000 129.000 126.849 2.151 RESID 116 (D): HA 4.220 4.220 4.408 -0.188 RESID 116 (D): C 174.890 174.890 175.476 -0.586 RESID 116 (D): CA 56.400 56.400 55.487 0.913 RESID 116 (D): CB 39.800 39.800 39.477 0.323 RESID 116 (D): H 9.690 9.690 9.088 0.602 RESID 117 (N): N 110.260 110.260 113.319 -3.059 RESID 117 (N): HA 4.170 4.170 4.248 -0.078 RESID 117 (N): C 173.570 173.570 174.082 -0.512 RESID 117 (N): CA 54.820 54.820 53.729 1.091 RESID 117 (N): CB 38.340 38.340 38.176 0.164 RESID 117 (N): H 8.800 8.800 8.694 0.106 RESID 118 (E): N 120.640 120.640 119.662 0.978 RESID 118 (E): HA 4.430 4.430 4.528 -0.098 RESID 118 (E): C 173.810 173.810 175.796 -1.986 RESID 118 (E): CA 55.070 55.070 54.783 0.287 RESID 118 (E): CB 32.780 32.780 30.284 2.496 RESID 118 (E): H 7.900 7.900 7.639 0.261 RESID 119 (Q): N 120.410 120.410 128.043 -7.633 RESID 119 (Q): HA 4.840 4.840 4.256 0.584 RESID 119 (Q): C 175.340 175.340 175.136 0.204 RESID 119 (Q): CA 55.360 55.360 56.962 -1.602 RESID 119 (Q): CB 31.020 31.020 28.484 2.536 RESID 119 (Q): H 8.210 8.210 8.746 -0.536 RESID 120 (F): N 122.210 122.210 126.348 -4.138 RESID 120 (F): HA 4.680 4.680 4.763 -0.083 RESID 120 (F): C 174.160 174.160 174.270 -0.110 RESID 120 (F): CA 56.980 56.980 56.641 0.339 RESID 120 (F): CB 42.440 42.440 43.157 -0.717 RESID 120 (F): H 9.230 9.230 9.322 -0.092 RESID 121 (S): N 118.370 118.370 121.221 -2.851 RESID 121 (S): HA 5.430 5.430 4.600 0.830 RESID 121 (S): C 175.880 175.880 174.226 1.654 RESID 121 (S): CA 57.360 57.360 57.753 -0.393 RESID 121 (S): CB 64.460 64.460 62.660 1.800 RESID 121 (S): H 8.920 8.920 8.160 0.760 RESID 122 (R): N 126.630 126.630 124.871 1.759 RESID 122 (R): HA 4.870 4.870 4.972 -0.102 RESID 122 (R): C 173.790 173.790 176.536 -2.746 RESID 122 (R): CA 53.120 53.120 54.399 -1.279 RESID 122 (R): CB 37.460 37.460 32.037 5.423 RESID 122 (R): H 9.490 9.490 9.017 0.473 RESID 123 (G): N 109.060 109.060 106.886 2.174 RESID 123 (G): C 172.860 172.860 172.932 -0.072 RESID 123 (G): CA 42.430 42.430 44.718 -2.288 RESID 123 (G): H 8.870 8.870 8.226 0.644 RESID 124 (V): N 116.700 116.700 121.930 -5.230 RESID 124 (V): HA 3.360 3.360 3.698 -0.338 RESID 124 (V): C 176.760 176.760 176.477 0.283 RESID 124 (V): CA 64.840 64.840 63.051 1.788 RESID 124 (V): CB 31.610 31.610 30.459 1.151 RESID 124 (V): H 8.540 8.540 8.304 0.236 RESID 125 (N): N 117.960 117.960 122.182 -4.222 RESID 125 (N): HA 4.320 4.320 4.420 -0.100 RESID 125 (N): C 174.560 174.560 174.390 0.170 RESID 125 (N): CA 55.690 55.690 54.255 1.435 RESID 125 (N): CB 37.170 37.170 38.439 -1.269 RESID 125 (N): H 9.020 9.020 9.291 -0.271 RESID 126 (E): N 117.950 117.950 118.657 -0.707 RESID 126 (E): HA 4.570 4.570 4.696 -0.126 RESID 126 (E): C 175.190 175.190 174.448 0.742 RESID 126 (E): CA 56.190 56.190 55.088 1.102 RESID 126 (E): CB 32.190 32.190 33.279 -1.089 RESID 126 (E): H 7.670 7.670 7.828 -0.158 RESID 127 (E): N 118.510 118.510 122.101 -3.591 RESID 127 (E): HA 5.110 5.110 4.871 0.239 RESID 127 (E): C 177.920 177.920 176.133 1.787 RESID 127 (E): CA 55.150 55.150 55.057 0.093 RESID 127 (E): CB 31.310 31.310 31.751 -0.441 RESID 127 (E): H 8.560 8.560 8.692 -0.132 RESID 128 (V): N 113.770 113.770 123.903 -10.133 RESID 128 (V): HA 4.030 4.030 3.964 0.066 RESID 128 (V): CA 59.640 59.640 62.700 -3.060 RESID 128 (V): CB 31.310 31.310 32.444 -1.134 RESID 128 (V): H 7.910 7.910 8.506 -0.596 RESID 129 (P): HA 3.980 3.980 4.212 -0.232 RESID 129 (P): C 176.210 176.210 176.817 -0.607 RESID 129 (P): CA 62.630 62.630 63.563 -0.933 RESID 129 (P): CB 30.730 30.730 31.340 -0.610 RESID 130 (G): N 106.860 106.860 112.747 -5.887 RESID 130 (G): C 173.280 173.280 173.387 -0.107 RESID 130 (G): CA 45.680 45.680 44.853 0.827 RESID 130 (G): H 7.970 7.970 8.388 -0.418 RESID 131 (Y): N 114.580 114.580 122.705 -8.125 RESID 131 (Y): HA 4.760 4.760 4.834 -0.074 RESID 131 (Y): C 174.560 174.560 175.995 -1.435 RESID 131 (Y): CA 56.520 56.520 56.145 0.375 RESID 131 (Y): CB 43.610 43.610 39.343 4.267 RESID 131 (Y): H 7.140 7.140 7.309 -0.169 RESID 132 (N): N 119.040 119.040 123.164 -4.124 RESID 132 (N): HA 4.900 4.900 4.712 0.188 RESID 132 (N): C 174.710 174.710 174.255 0.455 RESID 132 (N): CA 52.040 52.040 52.204 -0.164 RESID 132 (N): CB 36.870 36.870 36.492 0.378 RESID 132 (N): H 8.860 8.860 9.148 -0.288 RESID 133 (A): N 122.260 122.260 123.447 -1.187 RESID 133 (A): HA 5.090 5.090 4.567 0.523 RESID 133 (A): C 174.950 174.950 176.922 -1.972 RESID 133 (A): CA 50.880 50.880 51.391 -0.511 RESID 133 (A): CB 20.780 20.780 19.340 1.440 RESID 133 (A): H 7.300 7.300 8.696 -1.396 RESID 134 (K): N 122.430 122.430 127.956 -5.526 RESID 134 (K): HA 4.680 4.680 4.579 0.101 RESID 134 (K): C 176.030 176.030 176.523 -0.493 RESID 134 (K): CA 54.990 54.990 54.299 0.691 RESID 134 (K): CB 35.700 35.700 32.284 3.416 RESID 134 (K): H 8.350 8.350 8.823 -0.473 RESID 135 (I): N 124.520 124.520 129.308 -4.788 RESID 135 (I): HA 4.040 4.040 3.888 0.152 RESID 135 (I): C 176.230 176.230 175.858 0.372 RESID 135 (I): CA 62.550 62.550 62.949 -0.399 RESID 135 (I): CB 37.460 37.460 36.376 1.084 RESID 135 (I): H 8.720 8.720 9.258 -0.538 RESID 136 (V): N 124.580 124.580 126.833 -2.253 RESID 136 (V): HA 4.510 4.510 4.095 0.415 RESID 136 (V): C 176.090 176.090 176.109 -0.019 RESID 136 (V): CA 62.140 62.140 62.747 -0.607 RESID 136 (V): CB 33.070 33.070 31.869 1.201 RESID 136 (V): H 9.160 9.160 8.790 0.370 RESID 137 (S): N 113.070 113.070 114.606 -1.536 RESID 137 (S): HA 4.500 4.500 4.681 -0.181 RESID 137 (S): C 172.510 172.510 172.578 -0.068 RESID 137 (S): CA 58.150 58.150 58.128 0.022 RESID 137 (S): CB 64.680 64.680 65.576 -0.896 RESID 137 (S): H 7.440 7.440 7.522 -0.082 RESID 138 (I): N 126.300 126.300 127.011 -0.711 RESID 138 (I): HA 4.360 4.360 4.306 0.054 RESID 138 (I): C 174.020 174.020 174.428 -0.408 RESID 138 (I): CA 62.300 62.300 60.784 1.516 RESID 138 (I): CB 40.970 40.970 39.792 1.178 RESID 138 (I): H 8.940 8.940 8.396 0.544 RESID 139 (R): N 128.650 128.650 128.542 0.108 RESID 139 (R): HA 4.830 4.830 4.848 -0.018 RESID 139 (R): CA 52.820 52.820 52.236 0.584 RESID 139 (R): CB 31.020 31.020 31.405 -0.385 RESID 139 (R): H 8.690 8.690 7.902 0.788 RESID 140 (P): HA 4.020 4.020 4.154 -0.134 RESID 140 (P): C 175.400 175.400 177.282 -1.882 RESID 140 (P): CA 65.850 65.850 65.667 0.183 RESID 140 (P): CB 31.900 31.900 32.123 -0.223 RESID 141 (D): N 107.480 107.480 110.553 -3.073 RESID 141 (D): HA 4.640 4.640 4.890 -0.250 RESID 141 (D): C 176.210 176.210 175.335 0.875 RESID 141 (D): CA 52.160 52.160 53.270 -1.110 RESID 141 (D): CB 41.560 41.560 41.496 0.064 RESID 141 (D): H 7.880 7.880 8.421 -0.541 RESID 142 (R): N 116.320 116.320 119.939 -3.619 RESID 142 (R): HA 4.910 4.910 4.681 0.229 RESID 142 (R): C 172.740 172.740 173.864 -1.124 RESID 142 (R): CA 56.110 56.110 55.476 0.634 RESID 142 (R): CB 31.310 31.310 32.705 -1.395 RESID 142 (R): H 7.540 7.540 7.559 -0.019 RESID 143 (V): N 118.080 118.080 121.964 -3.884 RESID 143 (V): HA 4.860 4.860 4.585 0.275 RESID 143 (V): C 173.950 173.950 174.568 -0.618 RESID 143 (V): CA 59.640 59.640 60.089 -0.449 RESID 143 (V): CB 35.410 35.410 36.739 -1.329 RESID 143 (V): H 8.790 8.790 7.706 1.084 RESID 144 (V): N 124.770 124.770 122.347 2.423 RESID 144 (V): HA 4.520 4.520 4.932 -0.412 RESID 144 (V): C 174.710 174.710 174.697 0.013 RESID 144 (V): CA 61.800 61.800 61.428 0.372 RESID 144 (V): CB 32.780 32.780 32.083 0.697 RESID 144 (V): H 8.570 8.570 8.570 0.000 RESID 145 (L): N 126.970 126.970 124.290 2.680 RESID 145 (L): HA 5.410 5.410 5.636 -0.226 RESID 145 (L): C 175.560 175.560 175.483 0.077 RESID 145 (L): CA 52.410 52.410 51.812 0.598 RESID 145 (L): CB 45.360 45.360 44.898 0.462 RESID 145 (L): H 9.530 9.530 8.646 0.884 RESID 146 (Q): N 121.300 121.300 120.497 0.803 RESID 146 (Q): HA 5.090 5.090 5.052 0.038 RESID 146 (Q): C 175.110 175.110 174.737 0.373 RESID 146 (Q): CA 54.610 54.610 54.404 0.206 RESID 146 (Q): CB 36.000 36.000 29.711 6.289 RESID 146 (Q): H 9.250 9.250 8.875 0.375 RESID 147 (Y): N 128.770 128.770 128.469 0.301 RESID 147 (Y): HA 4.910 4.910 5.127 -0.217 RESID 147 (Y): C 173.950 173.950 174.791 -0.841 RESID 147 (Y): CA 56.404 56.404 57.092 -0.688 RESID 147 (Y): CB 41.270 41.270 42.772 -1.502 RESID 147 (Y): H 9.190 9.190 9.271 -0.081 RESID 148 (Q): N 124.910 124.910 125.604 -0.694 RESID 148 (Q): HA 3.540 3.540 3.724 -0.184 RESID 148 (Q): C 175.820 175.820 175.341 0.479 RESID 148 (Q): CA 56.610 56.610 56.659 -0.049 RESID 148 (Q): CB 25.460 25.460 26.258 -0.798 RESID 148 (Q): H 9.160 9.160 8.699 0.461 RESID 149 (G): N 103.460 103.460 105.678 -2.218 RESID 149 (G): C 173.360 173.360 173.336 0.024 RESID 149 (G): CA 45.300 45.300 44.989 0.311 RESID 149 (G): H 8.630 8.630 8.530 0.100 RESID 150 (R): N 120.560 120.560 119.969 0.591 RESID 150 (R): HA 4.650 4.650 4.793 -0.143 RESID 150 (R): C 173.990 173.990 173.721 0.269 RESID 150 (R): CA 54.160 54.160 55.104 -0.944 RESID 150 (R): CB 33.070 33.070 33.684 -0.614 RESID 150 (R): H 7.800 7.800 7.916 -0.116 RESID 151 (Y): N 118.850 118.850 122.782 -3.932 RESID 151 (Y): HA 5.850 5.850 5.847 0.003 RESID 151 (Y): C 175.500 175.500 174.266 1.234 RESID 151 (Y): CA 56.480 56.480 55.088 1.392 RESID 151 (Y): CB 40.390 40.390 39.482 0.908 RESID 151 (Y): H 8.020 8.020 8.780 -0.760 RESID 152 (E): N 118.590 118.590 124.861 -6.271 RESID 152 (E): HA 5.090 5.090 4.575 0.515 RESID 152 (E): C 174.850 174.850 174.616 0.234 RESID 152 (E): CA 54.570 54.570 53.531 1.039 RESID 152 (E): CB 33.950 33.950 34.765 -0.815 RESID 152 (E): H 9.100 9.100 8.599 0.501 RESID 153 (V): N 117.250 117.250 117.189 0.061 RESID 153 (V): HA 5.040 5.040 4.602 0.438 RESID 153 (V): C 174.730 174.730 174.374 0.356 RESID 153 (V): CA 60.560 60.560 61.636 -1.076 RESID 153 (V): CB 35.700 35.700 31.926 3.774 RESID 153 (V): H 8.640 8.640 8.443 0.197 RESID 154 (L): N 129.430 129.430 127.816 1.614 RESID 154 (L): HA 4.790 4.790 4.729 0.061 RESID 154 (L): C 174.970 174.970 175.974 -1.004 RESID 154 (L): CA 53.240 53.240 53.949 -0.709 RESID 154 (L): CB 44.480 44.480 44.108 0.372 RESID 154 (L): H 9.060 9.060 8.445 0.615 RESID 155 (G): N 112.180 112.180 114.144 -1.964 RESID 155 (G): C 172.900 172.900 174.575 -1.675 RESID 155 (G): CA 43.810 43.810 43.785 0.025 RESID 155 (G): H 8.790 8.790 8.372 0.418 RESID 156 (L): N 122.040 122.040 123.865 -1.825 RESID 156 (L): HA 3.740 3.740 4.030 -0.290 RESID 156 (L): C 176.740 176.740 175.664 1.076 RESID 156 (L): CA 54.730 54.730 56.144 -1.414 RESID 156 (L): CB 41.850 41.850 41.258 0.592 RESID 156 (L): H 7.680 7.680 7.603 0.077 N HA C CA CB H RESID 92 (T): 1.433 0.332 -0.085 -2.188 0.188 0.580 RESID 93 (L): 1.082 0.151 2.950 -0.674 0.056 -0.219 RESID 94 (N): 0.649 0.112 0.690 -0.315 -3.241 -0.100 RESID 95 (L): -1.907 0.385 2.119 -1.958 2.297 -0.351 RESID 96 (S): -1.633 -0.055 -0.386 -0.751 1.576 0.199 RESID 97 (L): -1.329 0.195 -2.026 0.613 1.271 0.375 RESID 98 (T): 4.952 0.392 -0.282 -1.644 0.203 0.529 RESID 99 (G): -0.298 ----- ----- 0.489 ----- -0.260 RESID 100 (V): -0.131 -0.318 0.006 3.104 2.636 0.195 RESID 101 (M): 2.234 0.063 -0.770 0.649 3.087 0.176 RESID 102 (A): 1.294 -0.451 -0.210 0.557 -0.064 0.721 RESID 103 (G): -1.328 ----- 0.674 -0.388 ----- 0.564 RESID 104 (D): -5.353 0.183 0.049 -2.384 0.493 -0.079 RESID 105 (D): -1.807 -0.219 1.437 -1.154 0.340 -0.593 RESID 106 (D): 1.873 -0.177 -0.966 0.650 -0.444 0.238 RESID 107 (S): -1.220 0.166 -0.074 -0.537 0.222 0.280 RESID 108 (R): 3.193 -0.125 0.433 1.869 2.090 -0.028 RESID 109 (S): 0.152 -0.346 -1.036 1.480 -0.556 0.066 RESID 110 (I): -3.830 -0.335 -1.495 0.697 3.873 -0.385 RESID 111 (A): -2.810 0.407 -2.161 -1.547 2.783 0.672 RESID 112 (I): -4.616 -0.132 -0.557 0.474 0.067 0.195 RESID 113 (I): -1.787 0.378 -0.683 -0.040 3.086 0.146 RESID 114 (S): 0.451 0.605 0.586 0.494 -0.219 0.349 RESID 115 (K): 0.228 0.087 -0.379 0.785 1.951 1.082 RESID 116 (D): 2.151 -0.188 -0.586 0.913 0.323 0.602 RESID 117 (N): -3.059 -0.078 -0.512 1.091 0.164 0.106 RESID 118 (E): 0.978 -0.098 -1.986 0.287 2.496 0.261 RESID 119 (Q): -7.633 0.584 0.204 -1.602 2.536 -0.536 RESID 120 (F): -4.138 -0.083 -0.110 0.339 -0.717 -0.092 RESID 121 (S): -2.851 0.830 1.654 -0.393 1.800 0.760 RESID 122 (R): 1.759 -0.102 -2.746 -1.279 5.423 0.473 RESID 123 (G): 2.174 ----- -0.072 -2.288 ----- 0.644 RESID 124 (V): -5.230 -0.338 0.283 1.788 1.151 0.236 RESID 125 (N): -4.222 -0.100 0.170 1.435 -1.269 -0.271 RESID 126 (E): -0.707 -0.126 0.742 1.102 -1.089 -0.158 RESID 127 (E): -3.591 0.239 1.787 0.093 -0.441 -0.132 RESID 128 (V): -10.133 0.066 ----- -3.060 -1.134 -0.596 RESID 129 (P): ----- -0.232 -0.607 -0.933 -0.610 ----- RESID 130 (G): -5.887 ----- -0.107 0.827 ----- -0.418 RESID 131 (Y): -8.125 -0.074 -1.435 0.375 4.267 -0.169 RESID 132 (N): -4.124 0.188 0.455 -0.164 0.378 -0.288 RESID 133 (A): -1.187 0.523 -1.972 -0.511 1.440 -1.396 RESID 134 (K): -5.526 0.101 -0.493 0.691 3.416 -0.473 RESID 135 (I): -4.788 0.152 0.372 -0.399 1.084 -0.538 RESID 136 (V): -2.253 0.415 -0.019 -0.607 1.201 0.370 RESID 137 (S): -1.536 -0.181 -0.068 0.022 -0.896 -0.082 RESID 138 (I): -0.711 0.054 -0.408 1.516 1.178 0.544 RESID 139 (R): 0.108 -0.018 ----- 0.584 -0.385 0.788 RESID 140 (P): ----- -0.134 -1.882 0.183 -0.223 ----- RESID 141 (D): -3.073 -0.250 0.875 -1.110 0.064 -0.541 RESID 142 (R): -3.619 0.229 -1.124 0.634 -1.395 -0.019 RESID 143 (V): -3.884 0.275 -0.618 -0.449 -1.329 1.084 RESID 144 (V): 2.423 -0.412 0.013 0.372 0.697 0.000 RESID 145 (L): 2.680 -0.226 0.077 0.598 0.462 0.884 RESID 146 (Q): 0.803 0.038 0.373 0.206 6.289 0.375 RESID 147 (Y): 0.301 -0.217 -0.841 -0.688 -1.502 -0.081 RESID 148 (Q): -0.694 -0.184 0.479 -0.049 -0.798 0.461 RESID 149 (G): -2.218 ----- 0.024 0.311 ----- 0.100 RESID 150 (R): 0.591 -0.143 0.269 -0.944 -0.614 -0.116 RESID 151 (Y): -3.932 0.003 1.234 1.392 0.908 -0.760 RESID 152 (E): -6.271 0.515 0.234 1.039 -0.815 0.501 RESID 153 (V): 0.061 0.438 0.356 -1.076 3.774 0.197 RESID 154 (L): 1.614 0.061 -1.004 -0.709 0.372 0.615 RESID 155 (G): -1.964 ----- -1.675 0.025 ----- 0.418 RESID 156 (L): -1.825 -0.290 1.076 -1.414 0.592 0.077 DATA CS_STAT_INFO N RMS: 3.342 ppm Count: 64 Average Difference: 1.495 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 72 Average Difference: -0.029 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 63 Average Difference: 0.125 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 66 Average Difference: 0.078 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.971 ppm Count: 60 Average Difference: -0.835 +/- 1.800 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 64 Average Difference: -0.117 +/- 0.471 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 111.338 3.982 RESID 91 (S): HA 4.170 4.170 4.023 0.147 RESID 91 (S): C 177.020 177.020 174.693 2.327 RESID 91 (S): CA 58.480 58.480 61.378 -2.898 RESID 91 (S): CB 64.420 64.420 62.135 2.285 RESID 91 (S): H 8.640 8.640 8.542 0.098 RESID 92 (T): N 118.300 118.300 113.445 4.855 RESID 92 (T): HA 4.460 4.460 4.156 0.304 RESID 92 (T): C 174.810 174.810 173.047 1.763 RESID 92 (T): CA 61.260 61.260 62.368 -1.108 RESID 92 (T): CB 68.780 68.780 70.041 -1.261 RESID 92 (T): H 8.890 8.890 8.342 0.548 RESID 93 (L): N 122.250 122.250 121.990 0.260 RESID 93 (L): HA 4.140 4.140 4.081 0.059 RESID 93 (L): C 177.330 177.330 174.694 2.636 RESID 93 (L): CA 54.820 54.820 55.826 -1.006 RESID 93 (L): CB 41.640 41.640 42.122 -0.482 RESID 93 (L): H 7.680 7.680 8.156 -0.476 RESID 94 (N): N 120.260 120.260 120.985 -0.725 RESID 94 (N): HA 4.840 4.840 4.609 0.231 RESID 94 (N): C 173.790 173.790 174.269 -0.479 RESID 94 (N): CA 52.740 52.740 52.809 -0.068 RESID 94 (N): CB 36.290 36.290 39.125 -2.835 RESID 94 (N): H 7.920 7.920 8.175 -0.255 RESID 95 (L): N 121.250 121.250 122.281 -1.031 RESID 95 (L): HA 4.840 4.840 4.239 0.601 RESID 95 (L): C 175.480 175.480 175.667 -0.187 RESID 95 (L): CA 53.360 53.360 56.124 -2.764 RESID 95 (L): CB 46.830 46.830 42.687 4.143 RESID 95 (L): H 7.990 7.990 7.820 0.170 RESID 96 (S): N 112.070 112.070 113.383 -1.313 RESID 96 (S): HA 4.870 4.870 4.789 0.081 RESID 96 (S): C 172.590 172.590 173.483 -0.893 RESID 96 (S): CA 56.770 56.770 57.091 -0.321 RESID 96 (S): CB 65.630 65.630 64.166 1.464 RESID 96 (S): H 8.430 8.430 8.065 0.365 RESID 97 (L): N 128.210 128.210 129.610 -1.400 RESID 97 (L): HA 4.780 4.780 4.321 0.459 RESID 97 (L): C 174.580 174.580 177.238 -2.658 RESID 97 (L): CA 54.070 54.070 55.768 -1.698 RESID 97 (L): CB 42.730 42.730 42.195 0.535 RESID 97 (L): H 9.440 9.440 9.235 0.205 RESID 98 (T): N 121.580 121.580 117.236 4.344 RESID 98 (T): HA 4.420 4.420 4.312 0.108 RESID 98 (T): C 175.360 175.360 175.104 0.256 RESID 98 (T): CA 63.010 63.010 62.969 0.041 RESID 98 (T): CB 69.370 69.370 69.902 -0.532 RESID 98 (T): H 8.930 8.930 8.958 -0.028 RESID 99 (G): N 108.440 108.440 109.856 -1.416 RESID 99 (G): CA 45.630 45.630 45.495 0.135 RESID 99 (G): H 7.800 7.800 8.080 -0.280 RESID 100 (V): N 119.030 119.030 119.971 -0.941 RESID 100 (V): HA 4.680 4.680 4.378 0.302 RESID 100 (V): C 175.420 175.420 175.775 -0.355 RESID 100 (V): CA 62.010 62.010 61.891 0.119 RESID 100 (V): CB 36.410 36.410 34.734 1.676 RESID 100 (V): H 8.390 8.390 8.571 -0.181 RESID 101 (M): N 126.990 126.990 128.135 -1.145 RESID 101 (M): HA 4.680 4.680 4.707 -0.027 RESID 101 (M): C 174.730 174.730 174.916 -0.186 RESID 101 (M): CA 54.030 54.030 53.949 0.081 RESID 101 (M): CB 33.160 33.160 32.484 0.676 RESID 101 (M): H 9.320 9.320 9.086 0.234 RESID 102 (A): N 128.080 128.080 126.267 1.813 RESID 102 (A): HA 4.320 4.320 4.301 0.019 RESID 102 (A): C 177.650 177.650 177.304 0.346 RESID 102 (A): CA 52.370 52.370 52.415 -0.045 RESID 102 (A): CB 19.280 19.280 19.388 -0.108 RESID 102 (A): H 8.740 8.740 8.304 0.436 RESID 103 (G): N 109.950 109.950 110.814 -0.864 RESID 103 (G): C 173.810 173.810 173.936 -0.126 RESID 103 (G): CA 44.010 44.010 44.380 -0.370 RESID 103 (G): H 8.570 8.570 8.257 0.313 RESID 104 (D): N 120.520 120.520 125.222 -4.702 RESID 104 (D): HA 4.370 4.370 4.169 0.201 RESID 104 (D): C 176.050 176.050 175.300 0.750 RESID 104 (D): CA 55.650 55.650 56.651 -1.001 RESID 104 (D): CB 40.680 40.680 40.574 0.106 RESID 104 (D): H 8.660 8.660 8.338 0.322 RESID 105 (D): N 115.610 115.610 116.471 -0.861 RESID 105 (D): HA 4.620 4.620 4.561 0.059 RESID 105 (D): C 176.680 176.680 174.827 1.853 RESID 105 (D): CA 53.200 53.200 54.540 -1.340 RESID 105 (D): CB 42.730 42.730 41.262 1.468 RESID 105 (D): H 7.760 7.760 7.997 -0.237 RESID 106 (D): N 121.970 121.970 119.274 2.696 RESID 106 (D): HA 4.510 4.510 4.527 -0.017 RESID 106 (D): C 177.530 177.530 176.689 0.841 RESID 106 (D): CA 56.730 56.730 55.747 0.983 RESID 106 (D): CB 40.680 40.680 40.266 0.414 RESID 106 (D): H 8.790 8.790 8.593 0.197 RESID 107 (S): N 115.680 115.680 115.081 0.599 RESID 107 (S): HA 4.380 4.380 4.244 0.136 RESID 107 (S): C 175.460 175.460 175.604 -0.144 RESID 107 (S): CA 60.430 60.430 60.795 -0.366 RESID 107 (S): CB 63.510 63.510 63.626 -0.116 RESID 107 (S): H 8.580 8.580 8.255 0.325 RESID 108 (R): N 121.410 121.410 115.460 5.950 RESID 108 (R): HA 4.540 4.540 4.524 0.016 RESID 108 (R): C 175.990 175.990 174.502 1.488 RESID 108 (R): CA 55.240 55.240 56.296 -1.056 RESID 108 (R): CB 31.610 31.610 32.731 -1.121 RESID 108 (R): H 7.970 7.970 7.838 0.132 RESID 109 (S): N 117.450 117.450 113.450 4.000 RESID 109 (S): HA 4.680 4.680 4.191 0.489 RESID 109 (S): C 172.110 172.110 173.425 -1.315 RESID 109 (S): CA 58.770 58.770 59.301 -0.531 RESID 109 (S): CB 63.880 63.880 62.893 0.987 RESID 109 (S): H 7.580 7.580 7.795 -0.215 RESID 110 (I): N 121.550 121.550 121.517 0.033 RESID 110 (I): HA 4.490 4.490 4.879 -0.389 RESID 110 (I): C 173.970 173.970 175.436 -1.466 RESID 110 (I): CA 58.930 58.930 58.958 -0.028 RESID 110 (I): CB 41.290 41.290 39.599 1.691 RESID 110 (I): H 8.510 8.510 8.704 -0.194 RESID 111 (A): N 128.620 128.620 130.533 -1.913 RESID 111 (A): HA 4.760 4.760 4.725 0.035 RESID 111 (A): C 174.560 174.560 176.879 -2.319 RESID 111 (A): CA 50.460 50.460 50.587 -0.127 RESID 111 (A): CB 21.070 21.070 20.475 0.595 RESID 111 (A): H 9.360 9.360 9.128 0.232 RESID 112 (I): N 122.810 122.810 126.951 -4.141 RESID 112 (I): HA 4.790 4.790 4.801 -0.011 RESID 112 (I): C 174.950 174.950 175.064 -0.114 RESID 112 (I): CA 60.140 60.140 59.471 0.669 RESID 112 (I): CB 36.580 36.580 36.469 0.111 RESID 112 (I): H 8.780 8.780 8.499 0.281 RESID 113 (I): N 127.380 127.380 127.622 -0.242 RESID 113 (I): HA 4.960 4.960 4.587 0.373 RESID 113 (I): C 175.110 175.110 175.131 -0.021 RESID 113 (I): CA 58.600 58.600 58.992 -0.392 RESID 113 (I): CB 41.560 41.560 38.771 2.789 RESID 113 (I): H 9.170 9.170 9.128 0.042 RESID 114 (S): N 122.170 122.170 118.890 3.280 RESID 114 (S): HA 5.710 5.710 5.039 0.671 RESID 114 (S): C 173.950 173.950 173.254 0.696 RESID 114 (S): CA 56.780 56.780 56.656 0.124 RESID 114 (S): CB 64.680 64.680 64.943 -0.263 RESID 114 (S): H 9.570 9.570 9.281 0.289 RESID 115 (K): N 126.260 126.260 126.319 -0.059 RESID 115 (K): HA 4.620 4.620 4.556 0.064 RESID 115 (K): C 175.970 175.970 176.413 -0.443 RESID 115 (K): CA 56.030 56.030 54.964 1.066 RESID 115 (K): CB 35.820 35.820 33.131 2.689 RESID 115 (K): H 9.030 9.030 8.693 0.337 RESID 116 (D): N 129.000 129.000 127.324 1.676 RESID 116 (D): HA 4.220 4.220 4.296 -0.076 RESID 116 (D): C 174.890 174.890 175.228 -0.338 RESID 116 (D): CA 56.400 56.400 55.688 0.712 RESID 116 (D): CB 39.800 39.800 39.712 0.088 RESID 116 (D): H 9.690 9.690 9.106 0.584 RESID 117 (N): N 110.260 110.260 113.345 -3.085 RESID 117 (N): HA 4.170 4.170 4.375 -0.205 RESID 117 (N): C 173.570 173.570 173.900 -0.330 RESID 117 (N): CA 54.820 54.820 54.041 0.779 RESID 117 (N): CB 38.340 38.340 38.026 0.314 RESID 117 (N): H 8.800 8.800 8.619 0.181 RESID 118 (E): N 120.640 120.640 118.571 2.069 RESID 118 (E): HA 4.430 4.430 4.566 -0.136 RESID 118 (E): C 173.810 173.810 175.595 -1.785 RESID 118 (E): CA 55.070 55.070 54.757 0.313 RESID 118 (E): CB 32.780 32.780 29.580 3.200 RESID 118 (E): H 7.900 7.900 7.880 0.020 RESID 119 (Q): N 120.410 120.410 124.775 -4.365 RESID 119 (Q): HA 4.840 4.840 4.495 0.345 RESID 119 (Q): C 175.340 175.340 175.433 -0.093 RESID 119 (Q): CA 55.360 55.360 56.649 -1.289 RESID 119 (Q): CB 31.020 31.020 29.282 1.738 RESID 119 (Q): H 8.210 8.210 8.464 -0.254 RESID 120 (F): N 122.210 122.210 125.988 -3.778 RESID 120 (F): HA 4.680 4.680 4.894 -0.214 RESID 120 (F): C 174.160 174.160 173.395 0.765 RESID 120 (F): CA 56.980 56.980 56.225 0.755 RESID 120 (F): CB 42.440 42.440 43.676 -1.236 RESID 120 (F): H 9.230 9.230 9.290 -0.060 RESID 121 (S): N 118.370 118.370 120.888 -2.518 RESID 121 (S): HA 5.430 5.430 4.749 0.681 RESID 121 (S): C 175.880 175.880 173.967 1.913 RESID 121 (S): CA 57.360 57.360 57.494 -0.134 RESID 121 (S): CB 64.460 64.460 63.326 1.134 RESID 121 (S): H 8.920 8.920 7.821 1.099 RESID 122 (R): N 126.630 126.630 124.708 1.922 RESID 122 (R): HA 4.870 4.870 4.563 0.307 RESID 122 (R): C 173.790 173.790 176.405 -2.615 RESID 122 (R): CA 53.120 53.120 54.054 -0.934 RESID 122 (R): CB 37.460 37.460 32.086 5.374 RESID 122 (R): H 9.490 9.490 9.132 0.358 RESID 123 (G): N 109.060 109.060 106.751 2.309 RESID 123 (G): C 172.860 172.860 173.091 -0.231 RESID 123 (G): CA 42.430 42.430 45.193 -2.763 RESID 123 (G): H 8.870 8.870 8.287 0.583 RESID 124 (V): N 116.700 116.700 123.436 -6.736 RESID 124 (V): HA 3.360 3.360 3.561 -0.201 RESID 124 (V): C 176.760 176.760 177.292 -0.532 RESID 124 (V): CA 64.840 64.840 64.873 -0.033 RESID 124 (V): CB 31.610 31.610 31.802 -0.192 RESID 124 (V): H 8.540 8.540 8.306 0.234 RESID 125 (N): N 117.960 117.960 121.947 -3.987 RESID 125 (N): HA 4.320 4.320 4.280 0.040 RESID 125 (N): C 174.560 174.560 173.905 0.655 RESID 125 (N): CA 55.690 55.690 53.711 1.980 RESID 125 (N): CB 37.170 37.170 38.301 -1.131 RESID 125 (N): H 9.020 9.020 9.102 -0.082 RESID 126 (E): N 117.950 117.950 117.951 -0.001 RESID 126 (E): HA 4.570 4.570 4.709 -0.139 RESID 126 (E): C 175.190 175.190 174.831 0.359 RESID 126 (E): CA 56.190 56.190 54.654 1.536 RESID 126 (E): CB 32.190 32.190 33.004 -0.814 RESID 126 (E): H 7.670 7.670 7.691 -0.021 RESID 127 (E): N 118.510 118.510 121.545 -3.035 RESID 127 (E): HA 5.110 5.110 4.699 0.411 RESID 127 (E): C 177.920 177.920 176.053 1.867 RESID 127 (E): CA 55.150 55.150 55.362 -0.212 RESID 127 (E): CB 31.310 31.310 31.193 0.117 RESID 127 (E): H 8.560 8.560 8.722 -0.162 RESID 128 (V): N 113.770 113.770 122.298 -8.528 RESID 128 (V): HA 4.030 4.030 4.037 -0.007 RESID 128 (V): CA 59.640 59.640 62.393 -2.753 RESID 128 (V): CB 31.310 31.310 32.588 -1.278 RESID 128 (V): H 7.910 7.910 8.398 -0.488 RESID 129 (P): HA 3.980 3.980 4.264 -0.284 RESID 129 (P): C 176.210 176.210 177.069 -0.859 RESID 129 (P): CA 62.630 62.630 63.773 -1.143 RESID 129 (P): CB 30.730 30.730 31.511 -0.781 RESID 130 (G): N 106.860 106.860 111.929 -5.069 RESID 130 (G): C 173.280 173.280 173.277 0.003 RESID 130 (G): CA 45.680 45.680 44.715 0.965 RESID 130 (G): H 7.970 7.970 8.406 -0.436 RESID 131 (Y): N 114.580 114.580 122.183 -7.603 RESID 131 (Y): HA 4.760 4.760 4.634 0.126 RESID 131 (Y): C 174.560 174.560 175.501 -0.941 RESID 131 (Y): CA 56.520 56.520 56.450 0.070 RESID 131 (Y): CB 43.610 43.610 40.096 3.514 RESID 131 (Y): H 7.140 7.140 7.465 -0.325 RESID 132 (N): N 119.040 119.040 123.035 -3.995 RESID 132 (N): HA 4.900 4.900 4.514 0.386 RESID 132 (N): C 174.710 174.710 173.985 0.725 RESID 132 (N): CA 52.040 52.040 52.862 -0.822 RESID 132 (N): CB 36.870 36.870 37.491 -0.621 RESID 132 (N): H 8.860 8.860 8.831 0.029 RESID 133 (A): N 122.260 122.260 123.718 -1.458 RESID 133 (A): HA 5.090 5.090 4.276 0.814 RESID 133 (A): C 174.950 174.950 176.874 -1.924 RESID 133 (A): CA 50.880 50.880 51.271 -0.391 RESID 133 (A): CB 20.780 20.780 18.954 1.826 RESID 133 (A): H 7.300 7.300 8.225 -0.925 RESID 134 (K): N 122.430 122.430 127.464 -5.034 RESID 134 (K): HA 4.680 4.680 4.495 0.185 RESID 134 (K): C 176.030 176.030 176.146 -0.116 RESID 134 (K): CA 54.990 54.990 54.450 0.540 RESID 134 (K): CB 35.700 35.700 32.683 3.017 RESID 134 (K): H 8.350 8.350 8.520 -0.170 RESID 135 (I): N 124.520 124.520 129.374 -4.854 RESID 135 (I): HA 4.040 4.040 3.929 0.111 RESID 135 (I): C 176.230 176.230 175.315 0.915 RESID 135 (I): CA 62.550 62.550 62.505 0.045 RESID 135 (I): CB 37.460 37.460 36.540 0.920 RESID 135 (I): H 8.720 8.720 9.323 -0.603 RESID 136 (V): N 124.580 124.580 128.867 -4.287 RESID 136 (V): HA 4.510 4.510 3.969 0.541 RESID 136 (V): C 176.090 176.090 176.119 -0.029 RESID 136 (V): CA 62.140 62.140 63.889 -1.749 RESID 136 (V): CB 33.070 33.070 31.986 1.084 RESID 136 (V): H 9.160 9.160 8.847 0.313 RESID 137 (S): N 113.070 113.070 113.207 -0.137 RESID 137 (S): HA 4.500 4.500 4.622 -0.121 RESID 137 (S): C 172.510 172.510 172.597 -0.087 RESID 137 (S): CA 58.150 58.150 57.258 0.892 RESID 137 (S): CB 64.680 64.680 64.960 -0.281 RESID 137 (S): H 7.440 7.440 7.464 -0.024 RESID 138 (I): N 126.300 126.300 127.224 -0.924 RESID 138 (I): HA 4.360 4.360 4.165 0.195 RESID 138 (I): C 174.020 174.020 174.747 -0.727 RESID 138 (I): CA 62.300 62.300 61.666 0.634 RESID 138 (I): CB 40.970 40.970 38.911 2.059 RESID 138 (I): H 8.940 8.940 8.528 0.412 RESID 139 (R): N 128.650 128.650 127.032 1.618 RESID 139 (R): HA 4.830 4.830 4.806 0.024 RESID 139 (R): CA 52.820 52.820 52.020 0.800 RESID 139 (R): CB 31.020 31.020 32.464 -1.444 RESID 139 (R): H 8.690 8.690 7.952 0.738 RESID 140 (P): HA 4.020 4.020 4.536 -0.516 RESID 140 (P): C 175.400 175.400 176.502 -1.102 RESID 140 (P): CA 65.850 65.850 63.613 2.237 RESID 140 (P): CB 31.900 31.900 30.150 1.750 RESID 141 (D): N 107.480 107.480 117.182 -9.702 RESID 141 (D): HA 4.640 4.640 4.251 0.389 RESID 141 (D): C 176.210 176.210 174.343 1.867 RESID 141 (D): CA 52.160 52.160 55.349 -3.189 RESID 141 (D): CB 41.560 41.560 38.973 2.587 RESID 141 (D): H 7.880 7.880 8.957 -1.077 RESID 142 (R): N 116.320 116.320 115.553 0.767 RESID 142 (R): HA 4.910 4.910 4.706 0.204 RESID 142 (R): C 172.740 172.740 173.802 -1.062 RESID 142 (R): CA 56.110 56.110 54.911 1.199 RESID 142 (R): CB 31.310 31.310 33.592 -2.282 RESID 142 (R): H 7.540 7.540 7.427 0.113 RESID 143 (V): N 118.080 118.080 119.422 -1.342 RESID 143 (V): HA 4.860 4.860 4.766 0.094 RESID 143 (V): C 173.950 173.950 174.314 -0.364 RESID 143 (V): CA 59.640 59.640 59.742 -0.102 RESID 143 (V): CB 35.410 35.410 36.981 -1.571 RESID 143 (V): H 8.790 8.790 8.487 0.303 RESID 144 (V): N 124.770 124.770 122.879 1.891 RESID 144 (V): HA 4.520 4.520 4.944 -0.424 RESID 144 (V): C 174.710 174.710 175.003 -0.293 RESID 144 (V): CA 61.800 61.800 61.035 0.765 RESID 144 (V): CB 32.780 32.780 31.538 1.242 RESID 144 (V): H 8.570 8.570 8.231 0.339 RESID 145 (L): N 126.970 126.970 124.642 2.328 RESID 145 (L): HA 5.410 5.410 5.655 -0.245 RESID 145 (L): C 175.560 175.560 175.637 -0.077 RESID 145 (L): CA 52.410 52.410 52.051 0.359 RESID 145 (L): CB 45.360 45.360 45.062 0.298 RESID 145 (L): H 9.530 9.530 9.326 0.204 RESID 146 (Q): N 121.300 121.300 120.907 0.393 RESID 146 (Q): HA 5.090 5.090 5.167 -0.077 RESID 146 (Q): C 175.110 175.110 174.699 0.411 RESID 146 (Q): CA 54.610 54.610 54.477 0.133 RESID 146 (Q): CB 36.000 36.000 29.806 6.194 RESID 146 (Q): H 9.250 9.250 9.029 0.221 RESID 147 (Y): N 128.770 128.770 129.044 -0.274 RESID 147 (Y): HA 4.910 4.910 4.938 -0.028 RESID 147 (Y): C 173.950 173.950 174.894 -0.944 RESID 147 (Y): CA 56.404 56.404 56.752 -0.348 RESID 147 (Y): CB 41.270 41.270 42.139 -0.869 RESID 147 (Y): H 9.190 9.190 9.370 -0.180 RESID 148 (Q): N 124.910 124.910 126.041 -1.131 RESID 148 (Q): HA 3.540 3.540 4.073 -0.533 RESID 148 (Q): C 175.820 175.820 175.810 0.010 RESID 148 (Q): CA 56.610 56.610 56.607 0.003 RESID 148 (Q): CB 25.460 25.460 26.995 -1.535 RESID 148 (Q): H 9.160 9.160 9.603 -0.443 RESID 149 (G): N 103.460 103.460 103.539 -0.079 RESID 149 (G): C 173.360 173.360 173.643 -0.283 RESID 149 (G): CA 45.300 45.300 45.259 0.041 RESID 149 (G): H 8.630 8.630 8.680 -0.050 RESID 150 (R): N 120.560 120.560 119.831 0.729 RESID 150 (R): HA 4.650 4.650 4.738 -0.088 RESID 150 (R): C 173.990 173.990 173.777 0.213 RESID 150 (R): CA 54.160 54.160 55.062 -0.902 RESID 150 (R): CB 33.070 33.070 33.340 -0.271 RESID 150 (R): H 7.800 7.800 7.587 0.213 RESID 151 (Y): N 118.850 118.850 122.207 -3.357 RESID 151 (Y): HA 5.850 5.850 5.921 -0.071 RESID 151 (Y): C 175.500 175.500 174.296 1.204 RESID 151 (Y): CA 56.480 56.480 55.192 1.288 RESID 151 (Y): CB 40.390 40.390 39.432 0.958 RESID 151 (Y): H 8.020 8.020 8.673 -0.653 RESID 152 (E): N 118.590 118.590 123.952 -5.362 RESID 152 (E): HA 5.090 5.090 4.566 0.524 RESID 152 (E): C 174.850 174.850 174.328 0.522 RESID 152 (E): CA 54.570 54.570 53.441 1.129 RESID 152 (E): CB 33.950 33.950 34.731 -0.781 RESID 152 (E): H 9.100 9.100 8.691 0.409 RESID 153 (V): N 117.250 117.250 121.328 -4.078 RESID 153 (V): HA 5.040 5.040 4.653 0.387 RESID 153 (V): C 174.730 174.730 174.807 -0.077 RESID 153 (V): CA 60.560 60.560 62.398 -1.837 RESID 153 (V): CB 35.700 35.700 32.042 3.658 RESID 153 (V): H 8.640 8.640 8.601 0.039 RESID 154 (L): N 129.430 129.430 129.401 0.029 RESID 154 (L): HA 4.790 4.790 4.783 0.007 RESID 154 (L): C 174.970 174.970 175.933 -0.963 RESID 154 (L): CA 53.240 53.240 53.480 -0.240 RESID 154 (L): CB 44.480 44.480 44.728 -0.248 RESID 154 (L): H 9.060 9.060 8.172 0.888 RESID 155 (G): N 112.180 112.180 113.727 -1.547 RESID 155 (G): C 172.900 172.900 174.502 -1.602 RESID 155 (G): CA 43.810 43.810 44.000 -0.190 RESID 155 (G): H 8.790 8.790 8.400 0.390 RESID 156 (L): N 122.040 122.040 121.718 0.322 RESID 156 (L): HA 3.740 3.740 4.144 -0.404 RESID 156 (L): C 176.740 176.740 175.329 1.411 RESID 156 (L): CA 54.730 54.730 55.620 -0.890 RESID 156 (L): CB 41.850 41.850 41.692 0.158 RESID 156 (L): H 7.680 7.680 7.844 -0.164 N HA C CA CB H RESID 92 (T): 4.855 0.304 1.763 -1.108 -1.261 0.548 RESID 93 (L): 0.260 0.059 2.636 -1.006 -0.482 -0.476 RESID 94 (N): -0.725 0.231 -0.479 -0.068 -2.835 -0.255 RESID 95 (L): -1.031 0.601 -0.187 -2.764 4.143 0.170 RESID 96 (S): -1.313 0.081 -0.893 -0.321 1.464 0.365 RESID 97 (L): -1.400 0.459 -2.658 -1.698 0.535 0.205 RESID 98 (T): 4.344 0.108 0.256 0.041 -0.532 -0.028 RESID 99 (G): -1.416 ----- ----- 0.135 ----- -0.280 RESID 100 (V): -0.941 0.302 -0.355 0.119 1.676 -0.181 RESID 101 (M): -1.145 -0.027 -0.186 0.081 0.676 0.234 RESID 102 (A): 1.813 0.019 0.346 -0.045 -0.108 0.436 RESID 103 (G): -0.864 ----- -0.126 -0.370 ----- 0.313 RESID 104 (D): -4.702 0.201 0.750 -1.001 0.106 0.322 RESID 105 (D): -0.861 0.059 1.853 -1.340 1.468 -0.237 RESID 106 (D): 2.696 -0.017 0.841 0.983 0.414 0.197 RESID 107 (S): 0.599 0.136 -0.144 -0.366 -0.116 0.325 RESID 108 (R): 5.950 0.016 1.488 -1.056 -1.121 0.132 RESID 109 (S): 4.000 0.489 -1.315 -0.531 0.987 -0.215 RESID 110 (I): 0.033 -0.389 -1.466 -0.028 1.691 -0.194 RESID 111 (A): -1.913 0.035 -2.319 -0.127 0.595 0.232 RESID 112 (I): -4.141 -0.011 -0.114 0.669 0.111 0.281 RESID 113 (I): -0.242 0.373 -0.021 -0.392 2.789 0.042 RESID 114 (S): 3.280 0.671 0.696 0.124 -0.263 0.289 RESID 115 (K): -0.059 0.064 -0.443 1.066 2.689 0.337 RESID 116 (D): 1.676 -0.076 -0.338 0.712 0.088 0.584 RESID 117 (N): -3.085 -0.205 -0.330 0.779 0.314 0.181 RESID 118 (E): 2.069 -0.136 -1.785 0.313 3.200 0.020 RESID 119 (Q): -4.365 0.345 -0.093 -1.289 1.738 -0.254 RESID 120 (F): -3.778 -0.214 0.765 0.755 -1.236 -0.060 RESID 121 (S): -2.518 0.681 1.913 -0.134 1.134 1.099 RESID 122 (R): 1.922 0.307 -2.615 -0.934 5.374 0.358 RESID 123 (G): 2.309 ----- -0.231 -2.763 ----- 0.583 RESID 124 (V): -6.736 -0.201 -0.532 -0.033 -0.192 0.234 RESID 125 (N): -3.987 0.040 0.655 1.980 -1.131 -0.082 RESID 126 (E): -0.001 -0.139 0.359 1.536 -0.814 -0.021 RESID 127 (E): -3.035 0.411 1.867 -0.212 0.117 -0.162 RESID 128 (V): -8.528 -0.007 ----- -2.753 -1.278 -0.488 RESID 129 (P): ----- -0.284 -0.859 -1.143 -0.781 ----- RESID 130 (G): -5.069 ----- 0.003 0.965 ----- -0.436 RESID 131 (Y): -7.603 0.126 -0.941 0.070 3.514 -0.325 RESID 132 (N): -3.995 0.386 0.725 -0.822 -0.621 0.029 RESID 133 (A): -1.458 0.814 -1.924 -0.391 1.826 -0.925 RESID 134 (K): -5.034 0.185 -0.116 0.540 3.017 -0.170 RESID 135 (I): -4.854 0.111 0.915 0.045 0.920 -0.603 RESID 136 (V): -4.287 0.541 -0.029 -1.749 1.084 0.313 RESID 137 (S): -0.137 -0.121 -0.087 0.892 -0.281 -0.024 RESID 138 (I): -0.924 0.195 -0.727 0.634 2.059 0.412 RESID 139 (R): 1.618 0.024 ----- 0.800 -1.444 0.738 RESID 140 (P): ----- -0.516 -1.102 2.237 1.750 ----- RESID 141 (D): -9.702 0.389 1.867 -3.189 2.587 -1.077 RESID 142 (R): 0.767 0.204 -1.062 1.199 -2.282 0.113 RESID 143 (V): -1.342 0.094 -0.364 -0.102 -1.571 0.303 RESID 144 (V): 1.891 -0.424 -0.293 0.765 1.242 0.339 RESID 145 (L): 2.328 -0.245 -0.077 0.359 0.298 0.204 RESID 146 (Q): 0.393 -0.077 0.411 0.133 6.194 0.221 RESID 147 (Y): -0.274 -0.028 -0.944 -0.348 -0.869 -0.180 RESID 148 (Q): -1.131 -0.533 0.010 0.003 -1.535 -0.443 RESID 149 (G): -0.079 ----- -0.283 0.041 ----- -0.050 RESID 150 (R): 0.729 -0.088 0.213 -0.902 -0.271 0.213 RESID 151 (Y): -3.357 -0.071 1.204 1.288 0.958 -0.653 RESID 152 (E): -5.362 0.524 0.522 1.129 -0.781 0.409 RESID 153 (V): -4.078 0.387 -0.077 -1.837 3.658 0.039 RESID 154 (L): 0.029 0.007 -0.963 -0.240 -0.248 0.888 RESID 155 (G): -1.547 ----- -1.602 -0.190 ----- 0.390 RESID 156 (L): 0.322 -0.404 1.411 -0.890 0.158 -0.164 DATA CS_STAT_INFO N RMS: 3.384 ppm Count: 64 Average Difference: 1.081 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 72 Average Difference: -0.087 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 63 Average Difference: 0.036 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 66 Average Difference: 0.222 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.913 ppm Count: 60 Average Difference: -0.680 +/- 1.803 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 64 Average Difference: -0.066 +/- 0.395 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 112.445 2.875 RESID 91 (S): HA 4.170 4.170 4.146 0.024 RESID 91 (S): C 177.020 177.020 175.082 1.938 RESID 91 (S): CA 58.480 58.480 61.034 -2.554 RESID 91 (S): CB 64.420 64.420 63.198 1.222 RESID 91 (S): H 8.640 8.640 8.235 0.405 RESID 92 (T): N 118.300 118.300 112.524 5.776 RESID 92 (T): HA 4.460 4.460 4.228 0.232 RESID 92 (T): C 174.810 174.810 173.519 1.291 RESID 92 (T): CA 61.260 61.260 62.445 -1.185 RESID 92 (T): CB 68.780 68.780 69.283 -0.503 RESID 92 (T): H 8.890 8.890 7.959 0.931 RESID 93 (L): N 122.250 122.250 120.425 1.825 RESID 93 (L): HA 4.140 4.140 4.034 0.106 RESID 93 (L): C 177.330 177.330 174.551 2.779 RESID 93 (L): CA 54.820 54.820 55.200 -0.380 RESID 93 (L): CB 41.640 41.640 42.023 -0.383 RESID 93 (L): H 7.680 7.680 7.789 -0.109 RESID 94 (N): N 120.260 120.260 121.052 -0.792 RESID 94 (N): HA 4.840 4.840 4.679 0.161 RESID 94 (N): C 173.790 173.790 173.398 0.392 RESID 94 (N): CA 52.740 52.740 52.233 0.507 RESID 94 (N): CB 36.290 36.290 39.495 -3.205 RESID 94 (N): H 7.920 7.920 7.825 0.095 RESID 95 (L): N 121.250 121.250 117.925 3.325 RESID 95 (L): HA 4.840 4.840 4.044 0.796 RESID 95 (L): C 175.480 175.480 175.052 0.428 RESID 95 (L): CA 53.360 53.360 56.661 -3.301 RESID 95 (L): CB 46.830 46.830 42.565 4.265 RESID 95 (L): H 7.990 7.990 8.545 -0.555 RESID 96 (S): N 112.070 112.070 113.269 -1.199 RESID 96 (S): HA 4.870 4.870 4.928 -0.058 RESID 96 (S): C 172.590 172.590 173.238 -0.648 RESID 96 (S): CA 56.770 56.770 57.500 -0.730 RESID 96 (S): CB 65.630 65.630 64.476 1.154 RESID 96 (S): H 8.430 8.430 8.088 0.342 RESID 97 (L): N 128.210 128.210 127.585 0.625 RESID 97 (L): HA 4.780 4.780 4.311 0.469 RESID 97 (L): C 174.580 174.580 177.332 -2.752 RESID 97 (L): CA 54.070 54.070 55.767 -1.697 RESID 97 (L): CB 42.730 42.730 42.380 0.350 RESID 97 (L): H 9.440 9.440 9.138 0.302 RESID 98 (T): N 121.580 121.580 114.808 6.772 RESID 98 (T): HA 4.420 4.420 4.460 -0.040 RESID 98 (T): C 175.360 175.360 175.470 -0.110 RESID 98 (T): CA 63.010 63.010 62.235 0.775 RESID 98 (T): CB 69.370 69.370 70.079 -0.709 RESID 98 (T): H 8.930 8.930 8.796 0.134 RESID 99 (G): N 108.440 108.440 110.656 -2.216 RESID 99 (G): CA 45.630 45.630 45.477 0.153 RESID 99 (G): H 7.800 7.800 7.951 -0.151 RESID 100 (V): N 119.030 119.030 117.746 1.284 RESID 100 (V): HA 4.680 4.680 4.942 -0.262 RESID 100 (V): C 175.420 175.420 175.665 -0.245 RESID 100 (V): CA 62.010 62.010 59.367 2.643 RESID 100 (V): CB 36.410 36.410 33.723 2.687 RESID 100 (V): H 8.390 8.390 8.893 -0.503 RESID 101 (M): N 126.990 126.990 124.846 2.144 RESID 101 (M): HA 4.680 4.680 4.648 0.032 RESID 101 (M): C 174.730 174.730 175.416 -0.686 RESID 101 (M): CA 54.030 54.030 53.309 0.721 RESID 101 (M): CB 33.160 33.160 30.843 2.317 RESID 101 (M): H 9.320 9.320 9.149 0.171 RESID 102 (A): N 128.080 128.080 126.929 1.151 RESID 102 (A): HA 4.320 4.320 4.686 -0.366 RESID 102 (A): C 177.650 177.650 177.915 -0.265 RESID 102 (A): CA 52.370 52.370 51.783 0.587 RESID 102 (A): CB 19.280 19.280 19.582 -0.302 RESID 102 (A): H 8.740 8.740 8.238 0.502 RESID 103 (G): N 109.950 109.950 110.896 -0.946 RESID 103 (G): C 173.810 173.810 173.766 0.044 RESID 103 (G): CA 44.010 44.010 44.507 -0.497 RESID 103 (G): H 8.570 8.570 8.039 0.531 RESID 104 (D): N 120.520 120.520 125.235 -4.715 RESID 104 (D): HA 4.370 4.370 4.159 0.211 RESID 104 (D): C 176.050 176.050 175.347 0.703 RESID 104 (D): CA 55.650 55.650 56.664 -1.014 RESID 104 (D): CB 40.680 40.680 40.404 0.276 RESID 104 (D): H 8.660 8.660 8.630 0.030 RESID 105 (D): N 115.610 115.610 116.167 -0.557 RESID 105 (D): HA 4.620 4.620 4.556 0.064 RESID 105 (D): C 176.680 176.680 175.559 1.121 RESID 105 (D): CA 53.200 53.200 55.367 -2.167 RESID 105 (D): CB 42.730 42.730 41.294 1.436 RESID 105 (D): H 7.760 7.760 8.059 -0.299 RESID 106 (D): N 121.970 121.970 120.654 1.316 RESID 106 (D): HA 4.510 4.510 4.610 -0.100 RESID 106 (D): C 177.530 177.530 178.164 -0.634 RESID 106 (D): CA 56.730 56.730 56.475 0.255 RESID 106 (D): CB 40.680 40.680 41.388 -0.708 RESID 106 (D): H 8.790 8.790 8.629 0.161 RESID 107 (S): N 115.680 115.680 116.074 -0.394 RESID 107 (S): HA 4.380 4.380 4.263 0.117 RESID 107 (S): C 175.460 175.460 175.618 -0.158 RESID 107 (S): CA 60.430 60.430 60.666 -0.236 RESID 107 (S): CB 63.510 63.510 63.499 0.011 RESID 107 (S): H 8.580 8.580 8.549 0.031 RESID 108 (R): N 121.410 121.410 116.113 5.297 RESID 108 (R): HA 4.540 4.540 4.573 -0.033 RESID 108 (R): C 175.990 175.990 175.019 0.971 RESID 108 (R): CA 55.240 55.240 54.353 0.887 RESID 108 (R): CB 31.610 31.610 30.918 0.692 RESID 108 (R): H 7.970 7.970 7.764 0.206 RESID 109 (S): N 117.450 117.450 117.488 -0.038 RESID 109 (S): HA 4.680 4.680 5.067 -0.387 RESID 109 (S): C 172.110 172.110 173.050 -0.940 RESID 109 (S): CA 58.770 58.770 56.925 1.845 RESID 109 (S): CB 63.880 63.880 64.583 -0.703 RESID 109 (S): H 7.580 7.580 7.584 -0.004 RESID 110 (I): N 121.550 121.550 125.558 -4.008 RESID 110 (I): HA 4.490 4.490 4.815 -0.325 RESID 110 (I): C 173.970 173.970 175.355 -1.385 RESID 110 (I): CA 58.930 58.930 57.969 0.961 RESID 110 (I): CB 41.290 41.290 37.203 4.087 RESID 110 (I): H 8.510 8.510 9.093 -0.583 RESID 111 (A): N 128.620 128.620 131.682 -3.062 RESID 111 (A): HA 4.760 4.760 4.410 0.350 RESID 111 (A): C 174.560 174.560 176.881 -2.321 RESID 111 (A): CA 50.460 50.460 51.606 -1.146 RESID 111 (A): CB 21.070 21.070 18.527 2.543 RESID 111 (A): H 9.360 9.360 8.922 0.438 RESID 112 (I): N 122.810 122.810 127.369 -4.559 RESID 112 (I): HA 4.790 4.790 4.886 -0.096 RESID 112 (I): C 174.950 174.950 175.513 -0.563 RESID 112 (I): CA 60.140 60.140 59.664 0.476 RESID 112 (I): CB 36.580 36.580 36.234 0.346 RESID 112 (I): H 8.780 8.780 7.884 0.896 RESID 113 (I): N 127.380 127.380 127.429 -0.049 RESID 113 (I): HA 4.960 4.960 4.523 0.437 RESID 113 (I): C 175.110 175.110 174.939 0.171 RESID 113 (I): CA 58.600 58.600 59.315 -0.715 RESID 113 (I): CB 41.560 41.560 39.357 2.203 RESID 113 (I): H 9.170 9.170 8.663 0.507 RESID 114 (S): N 122.170 122.170 117.621 4.549 RESID 114 (S): HA 5.710 5.710 5.007 0.703 RESID 114 (S): C 173.950 173.950 173.147 0.803 RESID 114 (S): CA 56.780 56.780 56.203 0.577 RESID 114 (S): CB 64.680 64.680 65.209 -0.529 RESID 114 (S): H 9.570 9.570 9.188 0.382 RESID 115 (K): N 126.260 126.260 125.910 0.350 RESID 115 (K): HA 4.620 4.620 4.529 0.091 RESID 115 (K): C 175.970 175.970 176.537 -0.567 RESID 115 (K): CA 56.030 56.030 54.801 1.229 RESID 115 (K): CB 35.820 35.820 33.373 2.447 RESID 115 (K): H 9.030 9.030 8.046 0.984 RESID 116 (D): N 129.000 129.000 127.053 1.947 RESID 116 (D): HA 4.220 4.220 4.317 -0.097 RESID 116 (D): C 174.890 174.890 175.322 -0.432 RESID 116 (D): CA 56.400 56.400 55.516 0.884 RESID 116 (D): CB 39.800 39.800 39.533 0.267 RESID 116 (D): H 9.690 9.690 9.113 0.577 RESID 117 (N): N 110.260 110.260 114.905 -4.645 RESID 117 (N): HA 4.170 4.170 4.409 -0.239 RESID 117 (N): C 173.570 173.570 174.144 -0.574 RESID 117 (N): CA 54.820 54.820 54.197 0.623 RESID 117 (N): CB 38.340 38.340 38.137 0.203 RESID 117 (N): H 8.800 8.800 8.717 0.083 RESID 118 (E): N 120.640 120.640 118.008 2.632 RESID 118 (E): HA 4.430 4.430 4.578 -0.148 RESID 118 (E): C 173.810 173.810 175.889 -2.079 RESID 118 (E): CA 55.070 55.070 54.665 0.405 RESID 118 (E): CB 32.780 32.780 29.961 2.819 RESID 118 (E): H 7.900 7.900 7.792 0.108 RESID 119 (Q): N 120.410 120.410 127.191 -6.781 RESID 119 (Q): HA 4.840 4.840 4.818 0.022 RESID 119 (Q): C 175.340 175.340 175.505 -0.165 RESID 119 (Q): CA 55.360 55.360 57.026 -1.666 RESID 119 (Q): CB 31.020 31.020 29.523 1.497 RESID 119 (Q): H 8.210 8.210 8.741 -0.531 RESID 120 (F): N 122.210 122.210 124.717 -2.507 RESID 120 (F): HA 4.680 4.680 4.875 -0.195 RESID 120 (F): C 174.160 174.160 173.757 0.403 RESID 120 (F): CA 56.980 56.980 56.524 0.456 RESID 120 (F): CB 42.440 42.440 43.774 -1.334 RESID 120 (F): H 9.230 9.230 9.290 -0.060 RESID 121 (S): N 118.370 118.370 121.452 -3.082 RESID 121 (S): HA 5.430 5.430 4.492 0.938 RESID 121 (S): C 175.880 175.880 174.242 1.638 RESID 121 (S): CA 57.360 57.360 57.620 -0.260 RESID 121 (S): CB 64.460 64.460 62.838 1.622 RESID 121 (S): H 8.920 8.920 8.027 0.893 RESID 122 (R): N 126.630 126.630 125.857 0.773 RESID 122 (R): HA 4.870 4.870 5.113 -0.243 RESID 122 (R): C 173.790 173.790 176.391 -2.601 RESID 122 (R): CA 53.120 53.120 54.140 -1.020 RESID 122 (R): CB 37.460 37.460 32.501 4.959 RESID 122 (R): H 9.490 9.490 8.931 0.559 RESID 123 (G): N 109.060 109.060 104.652 4.408 RESID 123 (G): C 172.860 172.860 172.484 0.376 RESID 123 (G): CA 42.430 42.430 44.366 -1.936 RESID 123 (G): H 8.870 8.870 8.170 0.700 RESID 124 (V): N 116.700 116.700 119.469 -2.769 RESID 124 (V): HA 3.360 3.360 3.936 -0.576 RESID 124 (V): C 176.760 176.760 176.769 -0.009 RESID 124 (V): CA 64.840 64.840 62.823 2.017 RESID 124 (V): CB 31.610 31.610 30.657 0.953 RESID 124 (V): H 8.540 8.540 8.479 0.061 RESID 125 (N): N 117.960 117.960 122.670 -4.710 RESID 125 (N): HA 4.320 4.320 4.386 -0.066 RESID 125 (N): C 174.560 174.560 174.344 0.216 RESID 125 (N): CA 55.690 55.690 54.492 1.198 RESID 125 (N): CB 37.170 37.170 38.241 -1.071 RESID 125 (N): H 9.020 9.020 9.410 -0.390 RESID 126 (E): N 117.950 117.950 117.567 0.383 RESID 126 (E): HA 4.570 4.570 4.677 -0.107 RESID 126 (E): C 175.190 175.190 174.342 0.848 RESID 126 (E): CA 56.190 56.190 55.062 1.128 RESID 126 (E): CB 32.190 32.190 33.723 -1.533 RESID 126 (E): H 7.670 7.670 7.894 -0.224 RESID 127 (E): N 118.510 118.510 121.082 -2.572 RESID 127 (E): HA 5.110 5.110 4.804 0.306 RESID 127 (E): C 177.920 177.920 175.606 2.314 RESID 127 (E): CA 55.150 55.150 54.930 0.220 RESID 127 (E): CB 31.310 31.310 31.699 -0.389 RESID 127 (E): H 8.560 8.560 8.684 -0.124 RESID 128 (V): N 113.770 113.770 122.282 -8.512 RESID 128 (V): HA 4.030 4.030 4.029 0.001 RESID 128 (V): CA 59.640 59.640 61.018 -1.378 RESID 128 (V): CB 31.310 31.310 32.011 -0.701 RESID 128 (V): H 7.910 7.910 8.413 -0.503 RESID 129 (P): HA 3.980 3.980 4.223 -0.243 RESID 129 (P): C 176.210 176.210 176.680 -0.470 RESID 129 (P): CA 62.630 62.630 63.621 -0.991 RESID 129 (P): CB 30.730 30.730 31.564 -0.834 RESID 130 (G): N 106.860 106.860 112.003 -5.143 RESID 130 (G): C 173.280 173.280 173.310 -0.030 RESID 130 (G): CA 45.680 45.680 44.613 1.067 RESID 130 (G): H 7.970 7.970 8.336 -0.366 RESID 131 (Y): N 114.580 114.580 121.647 -7.067 RESID 131 (Y): HA 4.760 4.760 4.548 0.212 RESID 131 (Y): C 174.560 174.560 175.492 -0.932 RESID 131 (Y): CA 56.520 56.520 56.140 0.380 RESID 131 (Y): CB 43.610 43.610 40.091 3.519 RESID 131 (Y): H 7.140 7.140 7.307 -0.167 RESID 132 (N): N 119.040 119.040 122.386 -3.346 RESID 132 (N): HA 4.900 4.900 4.445 0.455 RESID 132 (N): C 174.710 174.710 173.588 1.122 RESID 132 (N): CA 52.040 52.040 53.000 -0.960 RESID 132 (N): CB 36.870 36.870 37.522 -0.652 RESID 132 (N): H 8.860 8.860 8.934 -0.074 RESID 133 (A): N 122.260 122.260 122.758 -0.498 RESID 133 (A): HA 5.090 5.090 4.287 0.803 RESID 133 (A): C 174.950 174.950 176.603 -1.653 RESID 133 (A): CA 50.880 50.880 50.642 0.238 RESID 133 (A): CB 20.780 20.780 19.023 1.756 RESID 133 (A): H 7.300 7.300 7.921 -0.621 RESID 134 (K): N 122.430 122.430 127.582 -5.152 RESID 134 (K): HA 4.680 4.680 4.571 0.109 RESID 134 (K): C 176.030 176.030 176.350 -0.320 RESID 134 (K): CA 54.990 54.990 54.147 0.843 RESID 134 (K): CB 35.700 35.700 32.413 3.287 RESID 134 (K): H 8.350 8.350 8.917 -0.567 RESID 135 (I): N 124.520 124.520 129.020 -4.500 RESID 135 (I): HA 4.040 4.040 3.954 0.086 RESID 135 (I): C 176.230 176.230 175.535 0.695 RESID 135 (I): CA 62.550 62.550 62.946 -0.396 RESID 135 (I): CB 37.460 37.460 36.461 0.999 RESID 135 (I): H 8.720 8.720 9.263 -0.543 RESID 136 (V): N 124.580 124.580 121.527 3.053 RESID 136 (V): HA 4.510 4.510 4.386 0.124 RESID 136 (V): C 176.090 176.090 175.198 0.892 RESID 136 (V): CA 62.140 62.140 61.261 0.879 RESID 136 (V): CB 33.070 33.070 31.861 1.209 RESID 136 (V): H 9.160 9.160 7.951 1.209 RESID 137 (S): N 113.070 113.070 114.189 -1.119 RESID 137 (S): HA 4.500 4.500 4.627 -0.127 RESID 137 (S): C 172.510 172.510 172.523 -0.013 RESID 137 (S): CA 58.150 58.150 58.595 -0.445 RESID 137 (S): CB 64.680 64.680 65.387 -0.707 RESID 137 (S): H 7.440 7.440 7.550 -0.110 RESID 138 (I): N 126.300 126.300 125.640 0.660 RESID 138 (I): HA 4.360 4.360 4.168 0.192 RESID 138 (I): C 174.020 174.020 174.623 -0.603 RESID 138 (I): CA 62.300 62.300 61.146 1.154 RESID 138 (I): CB 40.970 40.970 39.125 1.845 RESID 138 (I): H 8.940 8.940 8.642 0.298 RESID 139 (R): N 128.650 128.650 127.106 1.544 RESID 139 (R): HA 4.830 4.830 4.815 0.015 RESID 139 (R): CA 52.820 52.820 52.726 0.094 RESID 139 (R): CB 31.020 31.020 30.330 0.690 RESID 139 (R): H 8.690 8.690 8.028 0.662 RESID 140 (P): HA 4.020 4.020 4.077 -0.057 RESID 140 (P): C 175.400 175.400 176.549 -1.149 RESID 140 (P): CA 65.850 65.850 65.865 -0.016 RESID 140 (P): CB 31.900 31.900 31.821 0.079 RESID 141 (D): N 107.480 107.480 112.547 -5.067 RESID 141 (D): HA 4.640 4.640 4.783 -0.143 RESID 141 (D): C 176.210 176.210 174.496 1.714 RESID 141 (D): CA 52.160 52.160 52.856 -0.696 RESID 141 (D): CB 41.560 41.560 40.141 1.419 RESID 141 (D): H 7.880 7.880 8.535 -0.655 RESID 142 (R): N 116.320 116.320 117.578 -1.258 RESID 142 (R): HA 4.910 4.910 4.657 0.253 RESID 142 (R): C 172.740 172.740 173.577 -0.837 RESID 142 (R): CA 56.110 56.110 55.269 0.841 RESID 142 (R): CB 31.310 31.310 32.721 -1.411 RESID 142 (R): H 7.540 7.540 7.876 -0.336 RESID 143 (V): N 118.080 118.080 122.898 -4.818 RESID 143 (V): HA 4.860 4.860 4.719 0.141 RESID 143 (V): C 173.950 173.950 175.294 -1.344 RESID 143 (V): CA 59.640 59.640 60.951 -1.311 RESID 143 (V): CB 35.410 35.410 35.917 -0.507 RESID 143 (V): H 8.790 8.790 8.944 -0.154 RESID 144 (V): N 124.770 124.770 129.317 -4.547 RESID 144 (V): HA 4.520 4.520 4.248 0.272 RESID 144 (V): C 174.710 174.710 175.553 -0.843 RESID 144 (V): CA 61.800 61.800 61.710 0.090 RESID 144 (V): CB 32.780 32.780 29.339 3.441 RESID 144 (V): H 8.570 8.570 8.117 0.452 RESID 145 (L): N 126.970 126.970 119.972 6.998 RESID 145 (L): HA 5.410 5.410 4.898 0.512 RESID 145 (L): C 175.560 175.560 176.221 -0.661 RESID 145 (L): CA 52.410 52.410 53.397 -0.987 RESID 145 (L): CB 45.360 45.360 42.991 2.369 RESID 145 (L): H 9.530 9.530 7.949 1.581 RESID 146 (Q): N 121.300 121.300 119.484 1.816 RESID 146 (Q): HA 5.090 5.090 5.267 -0.177 RESID 146 (Q): C 175.110 175.110 174.612 0.498 RESID 146 (Q): CA 54.610 54.610 54.363 0.247 RESID 146 (Q): CB 36.000 36.000 30.207 5.793 RESID 146 (Q): H 9.250 9.250 8.898 0.352 RESID 147 (Y): N 128.770 128.770 128.784 -0.014 RESID 147 (Y): HA 4.910 4.910 5.166 -0.256 RESID 147 (Y): C 173.950 173.950 174.959 -1.009 RESID 147 (Y): CA 56.404 56.404 55.950 0.454 RESID 147 (Y): CB 41.270 41.270 42.007 -0.737 RESID 147 (Y): H 9.190 9.190 9.341 -0.151 RESID 148 (Q): N 124.910 124.910 126.188 -1.278 RESID 148 (Q): HA 3.540 3.540 3.998 -0.459 RESID 148 (Q): C 175.820 175.820 175.578 0.242 RESID 148 (Q): CA 56.610 56.610 56.550 0.060 RESID 148 (Q): CB 25.460 25.460 26.777 -1.317 RESID 148 (Q): H 9.160 9.160 9.721 -0.561 RESID 149 (G): N 103.460 103.460 101.483 1.977 RESID 149 (G): C 173.360 173.360 174.287 -0.927 RESID 149 (G): CA 45.300 45.300 45.154 0.146 RESID 149 (G): H 8.630 8.630 8.749 -0.119 RESID 150 (R): N 120.560 120.560 119.400 1.160 RESID 150 (R): HA 4.650 4.650 4.748 -0.098 RESID 150 (R): C 173.990 173.990 173.642 0.348 RESID 150 (R): CA 54.160 54.160 54.208 -0.048 RESID 150 (R): CB 33.070 33.070 32.959 0.111 RESID 150 (R): H 7.800 7.800 7.480 0.320 RESID 151 (Y): N 118.850 118.850 120.456 -1.606 RESID 151 (Y): HA 5.850 5.850 5.928 -0.078 RESID 151 (Y): C 175.500 175.500 174.004 1.496 RESID 151 (Y): CA 56.480 56.480 55.664 0.816 RESID 151 (Y): CB 40.390 40.390 40.338 0.052 RESID 151 (Y): H 8.020 8.020 8.690 -0.670 RESID 152 (E): N 118.590 118.590 123.982 -5.392 RESID 152 (E): HA 5.090 5.090 4.523 0.567 RESID 152 (E): C 174.850 174.850 174.670 0.180 RESID 152 (E): CA 54.570 54.570 53.301 1.269 RESID 152 (E): CB 33.950 33.950 34.664 -0.714 RESID 152 (E): H 9.100 9.100 8.891 0.209 RESID 153 (V): N 117.250 117.250 121.395 -4.145 RESID 153 (V): HA 5.040 5.040 4.072 0.968 RESID 153 (V): C 174.730 174.730 173.894 0.836 RESID 153 (V): CA 60.560 60.560 62.480 -1.920 RESID 153 (V): CB 35.700 35.700 31.745 3.955 RESID 153 (V): H 8.640 8.640 8.562 0.078 RESID 154 (L): N 129.430 129.430 130.316 -0.886 RESID 154 (L): HA 4.790 4.790 4.790 -0.000 RESID 154 (L): C 174.970 174.970 176.228 -1.258 RESID 154 (L): CA 53.240 53.240 53.800 -0.560 RESID 154 (L): CB 44.480 44.480 42.975 1.505 RESID 154 (L): H 9.060 9.060 9.012 0.048 RESID 155 (G): N 112.180 112.180 112.377 -0.197 RESID 155 (G): C 172.900 172.900 174.677 -1.777 RESID 155 (G): CA 43.810 43.810 43.896 -0.086 RESID 155 (G): H 8.790 8.790 8.333 0.457 RESID 156 (L): N 122.040 122.040 121.604 0.436 RESID 156 (L): HA 3.740 3.740 4.255 -0.515 RESID 156 (L): C 176.740 176.740 176.688 0.052 RESID 156 (L): CA 54.730 54.730 56.037 -1.307 RESID 156 (L): CB 41.850 41.850 40.440 1.410 RESID 156 (L): H 7.680 7.680 7.896 -0.216 N HA C CA CB H RESID 92 (T): 5.776 0.232 1.291 -1.185 -0.503 0.931 RESID 93 (L): 1.825 0.106 2.779 -0.380 -0.383 -0.109 RESID 94 (N): -0.792 0.161 0.392 0.507 -3.205 0.095 RESID 95 (L): 3.325 0.796 0.428 -3.301 4.265 -0.555 RESID 96 (S): -1.199 -0.058 -0.648 -0.730 1.154 0.342 RESID 97 (L): 0.625 0.469 -2.752 -1.697 0.350 0.302 RESID 98 (T): 6.772 -0.040 -0.110 0.775 -0.709 0.134 RESID 99 (G): -2.216 ----- ----- 0.153 ----- -0.151 RESID 100 (V): 1.284 -0.262 -0.245 2.643 2.687 -0.503 RESID 101 (M): 2.144 0.032 -0.686 0.721 2.317 0.171 RESID 102 (A): 1.151 -0.366 -0.265 0.587 -0.302 0.502 RESID 103 (G): -0.946 ----- 0.044 -0.497 ----- 0.531 RESID 104 (D): -4.715 0.211 0.703 -1.014 0.276 0.030 RESID 105 (D): -0.557 0.064 1.121 -2.167 1.436 -0.299 RESID 106 (D): 1.316 -0.100 -0.634 0.255 -0.708 0.161 RESID 107 (S): -0.394 0.117 -0.158 -0.236 0.011 0.031 RESID 108 (R): 5.297 -0.033 0.971 0.887 0.692 0.206 RESID 109 (S): -0.038 -0.387 -0.940 1.845 -0.703 -0.004 RESID 110 (I): -4.008 -0.325 -1.385 0.961 4.087 -0.583 RESID 111 (A): -3.062 0.350 -2.321 -1.146 2.543 0.438 RESID 112 (I): -4.559 -0.096 -0.563 0.476 0.346 0.896 RESID 113 (I): -0.049 0.437 0.171 -0.715 2.203 0.507 RESID 114 (S): 4.549 0.703 0.803 0.577 -0.529 0.382 RESID 115 (K): 0.350 0.091 -0.567 1.229 2.447 0.984 RESID 116 (D): 1.947 -0.097 -0.432 0.884 0.267 0.577 RESID 117 (N): -4.645 -0.239 -0.574 0.623 0.203 0.083 RESID 118 (E): 2.632 -0.148 -2.079 0.405 2.819 0.108 RESID 119 (Q): -6.781 0.022 -0.165 -1.666 1.497 -0.531 RESID 120 (F): -2.507 -0.195 0.403 0.456 -1.334 -0.060 RESID 121 (S): -3.082 0.938 1.638 -0.260 1.622 0.893 RESID 122 (R): 0.773 -0.243 -2.601 -1.020 4.959 0.559 RESID 123 (G): 4.408 ----- 0.376 -1.936 ----- 0.700 RESID 124 (V): -2.769 -0.576 -0.009 2.017 0.953 0.061 RESID 125 (N): -4.710 -0.066 0.216 1.198 -1.071 -0.390 RESID 126 (E): 0.383 -0.107 0.848 1.128 -1.533 -0.224 RESID 127 (E): -2.572 0.306 2.314 0.220 -0.389 -0.124 RESID 128 (V): -8.512 0.001 ----- -1.378 -0.701 -0.503 RESID 129 (P): ----- -0.243 -0.470 -0.991 -0.834 ----- RESID 130 (G): -5.143 ----- -0.030 1.067 ----- -0.366 RESID 131 (Y): -7.067 0.212 -0.932 0.380 3.519 -0.167 RESID 132 (N): -3.346 0.455 1.122 -0.960 -0.652 -0.074 RESID 133 (A): -0.498 0.803 -1.653 0.238 1.756 -0.621 RESID 134 (K): -5.152 0.109 -0.320 0.843 3.287 -0.567 RESID 135 (I): -4.500 0.086 0.695 -0.396 0.999 -0.543 RESID 136 (V): 3.053 0.124 0.892 0.879 1.209 1.209 RESID 137 (S): -1.119 -0.127 -0.013 -0.445 -0.707 -0.110 RESID 138 (I): 0.660 0.192 -0.603 1.154 1.845 0.298 RESID 139 (R): 1.544 0.015 ----- 0.094 0.690 0.662 RESID 140 (P): ----- -0.057 -1.149 -0.016 0.079 ----- RESID 141 (D): -5.067 -0.143 1.714 -0.696 1.419 -0.655 RESID 142 (R): -1.258 0.253 -0.837 0.841 -1.411 -0.336 RESID 143 (V): -4.818 0.141 -1.344 -1.311 -0.507 -0.154 RESID 144 (V): -4.547 0.272 -0.843 0.090 3.441 0.452 RESID 145 (L): 6.998 0.512 -0.661 -0.987 2.369 1.581 RESID 146 (Q): 1.816 -0.177 0.498 0.247 5.793 0.352 RESID 147 (Y): -0.014 -0.256 -1.009 0.454 -0.737 -0.151 RESID 148 (Q): -1.278 -0.459 0.242 0.060 -1.317 -0.561 RESID 149 (G): 1.977 ----- -0.927 0.146 ----- -0.119 RESID 150 (R): 1.160 -0.098 0.348 -0.048 0.111 0.320 RESID 151 (Y): -1.606 -0.078 1.496 0.816 0.052 -0.670 RESID 152 (E): -5.392 0.567 0.180 1.269 -0.714 0.209 RESID 153 (V): -4.145 0.968 0.836 -1.920 3.955 0.078 RESID 154 (L): -0.886 -0.000 -1.258 -0.560 1.505 0.048 RESID 155 (G): -0.197 ----- -1.777 -0.086 ----- 0.457 RESID 156 (L): 0.436 -0.515 0.052 -1.307 1.410 -0.216 DATA CS_STAT_INFO N RMS: 3.510 ppm Count: 64 Average Difference: 0.767 +/- 3.452 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 72 Average Difference: -0.053 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 63 Average Difference: 0.102 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 66 Average Difference: 0.068 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.998 ppm Count: 60 Average Difference: -0.881 +/- 1.809 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 64 Average Difference: -0.099 +/- 0.490 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 111.281 4.039 RESID 91 (S): HA 4.170 4.170 3.930 0.240 RESID 91 (S): C 177.020 177.020 174.542 2.478 RESID 91 (S): CA 58.480 58.480 60.788 -2.308 RESID 91 (S): CB 64.420 64.420 62.512 1.908 RESID 91 (S): H 8.640 8.640 8.518 0.122 RESID 92 (T): N 118.300 118.300 112.516 5.784 RESID 92 (T): HA 4.460 4.460 4.181 0.279 RESID 92 (T): C 174.810 174.810 173.224 1.586 RESID 92 (T): CA 61.260 61.260 62.844 -1.584 RESID 92 (T): CB 68.780 68.780 70.379 -1.599 RESID 92 (T): H 8.890 8.890 8.440 0.450 RESID 93 (L): N 122.250 122.250 122.295 -0.045 RESID 93 (L): HA 4.140 4.140 4.018 0.122 RESID 93 (L): C 177.330 177.330 174.806 2.524 RESID 93 (L): CA 54.820 54.820 55.857 -1.037 RESID 93 (L): CB 41.640 41.640 41.241 0.399 RESID 93 (L): H 7.680 7.680 8.284 -0.604 RESID 94 (N): N 120.260 120.260 120.719 -0.459 RESID 94 (N): HA 4.840 4.840 4.535 0.305 RESID 94 (N): C 173.790 173.790 174.091 -0.301 RESID 94 (N): CA 52.740 52.740 52.764 -0.024 RESID 94 (N): CB 36.290 36.290 39.005 -2.715 RESID 94 (N): H 7.920 7.920 8.130 -0.210 RESID 95 (L): N 121.250 121.250 120.971 0.279 RESID 95 (L): HA 4.840 4.840 4.416 0.424 RESID 95 (L): C 175.480 175.480 175.891 -0.411 RESID 95 (L): CA 53.360 53.360 56.106 -2.746 RESID 95 (L): CB 46.830 46.830 43.429 3.401 RESID 95 (L): H 7.990 7.990 8.137 -0.147 RESID 96 (S): N 112.070 112.070 114.332 -2.262 RESID 96 (S): HA 4.870 4.870 4.781 0.089 RESID 96 (S): C 172.590 172.590 173.320 -0.730 RESID 96 (S): CA 56.770 56.770 56.932 -0.162 RESID 96 (S): CB 65.630 65.630 64.604 1.026 RESID 96 (S): H 8.430 8.430 8.135 0.295 RESID 97 (L): N 128.210 128.210 130.404 -2.194 RESID 97 (L): HA 4.780 4.780 4.441 0.339 RESID 97 (L): C 174.580 174.580 177.335 -2.755 RESID 97 (L): CA 54.070 54.070 55.142 -1.072 RESID 97 (L): CB 42.730 42.730 42.275 0.455 RESID 97 (L): H 9.440 9.440 9.283 0.157 RESID 98 (T): N 121.580 121.580 117.974 3.606 RESID 98 (T): HA 4.420 4.420 4.377 0.043 RESID 98 (T): C 175.360 175.360 175.230 0.130 RESID 98 (T): CA 63.010 63.010 62.927 0.083 RESID 98 (T): CB 69.370 69.370 69.752 -0.382 RESID 98 (T): H 8.930 8.930 8.792 0.138 RESID 99 (G): N 108.440 108.440 109.444 -1.004 RESID 99 (G): CA 45.630 45.630 45.369 0.261 RESID 99 (G): H 7.800 7.800 8.156 -0.356 RESID 100 (V): N 119.030 119.030 120.580 -1.550 RESID 100 (V): HA 4.680 4.680 4.553 0.127 RESID 100 (V): C 175.420 175.420 175.425 -0.005 RESID 100 (V): CA 62.010 62.010 60.961 1.049 RESID 100 (V): CB 36.410 36.410 35.126 1.284 RESID 100 (V): H 8.390 8.390 8.358 0.032 RESID 101 (M): N 126.990 126.990 127.051 -0.061 RESID 101 (M): HA 4.680 4.680 4.623 0.057 RESID 101 (M): C 174.730 174.730 175.193 -0.463 RESID 101 (M): CA 54.030 54.030 52.774 1.256 RESID 101 (M): CB 33.160 33.160 30.420 2.740 RESID 101 (M): H 9.320 9.320 9.230 0.090 RESID 102 (A): N 128.080 128.080 126.971 1.109 RESID 102 (A): HA 4.320 4.320 4.681 -0.361 RESID 102 (A): C 177.650 177.650 177.942 -0.292 RESID 102 (A): CA 52.370 52.370 51.781 0.589 RESID 102 (A): CB 19.280 19.280 19.564 -0.284 RESID 102 (A): H 8.740 8.740 8.133 0.607 RESID 103 (G): N 109.950 109.950 111.217 -1.267 RESID 103 (G): C 173.810 173.810 173.880 -0.070 RESID 103 (G): CA 44.010 44.010 44.392 -0.382 RESID 103 (G): H 8.570 8.570 8.058 0.512 RESID 104 (D): N 120.520 120.520 125.687 -5.167 RESID 104 (D): HA 4.370 4.370 4.227 0.143 RESID 104 (D): C 176.050 176.050 175.350 0.700 RESID 104 (D): CA 55.650 55.650 56.584 -0.934 RESID 104 (D): CB 40.680 40.680 40.441 0.240 RESID 104 (D): H 8.660 8.660 8.581 0.079 RESID 105 (D): N 115.610 115.610 117.291 -1.681 RESID 105 (D): HA 4.620 4.620 4.721 -0.101 RESID 105 (D): C 176.680 176.680 175.737 0.943 RESID 105 (D): CA 53.200 53.200 53.521 -0.321 RESID 105 (D): CB 42.730 42.730 41.094 1.636 RESID 105 (D): H 7.760 7.760 8.118 -0.358 RESID 106 (D): N 121.970 121.970 119.627 2.343 RESID 106 (D): HA 4.510 4.510 4.401 0.109 RESID 106 (D): C 177.530 177.530 178.573 -1.043 RESID 106 (D): CA 56.730 56.730 57.413 -0.683 RESID 106 (D): CB 40.680 40.680 40.672 0.008 RESID 106 (D): H 8.790 8.790 8.592 0.198 RESID 107 (S): N 115.680 115.680 116.335 -0.655 RESID 107 (S): HA 4.380 4.380 4.148 0.232 RESID 107 (S): C 175.460 175.460 175.466 -0.006 RESID 107 (S): CA 60.430 60.430 60.881 -0.451 RESID 107 (S): CB 63.510 63.510 63.419 0.091 RESID 107 (S): H 8.580 8.580 8.619 -0.039 RESID 108 (R): N 121.410 121.410 117.059 4.351 RESID 108 (R): HA 4.540 4.540 4.531 0.009 RESID 108 (R): C 175.990 175.990 175.476 0.514 RESID 108 (R): CA 55.240 55.240 54.528 0.713 RESID 108 (R): CB 31.610 31.610 30.271 1.339 RESID 108 (R): H 7.970 7.970 7.740 0.230 RESID 109 (S): N 117.450 117.450 117.206 0.244 RESID 109 (S): HA 4.680 4.680 4.954 -0.274 RESID 109 (S): C 172.110 172.110 173.112 -1.002 RESID 109 (S): CA 58.770 58.770 57.148 1.622 RESID 109 (S): CB 63.880 63.880 64.519 -0.638 RESID 109 (S): H 7.580 7.580 7.473 0.107 RESID 110 (I): N 121.550 121.550 125.162 -3.612 RESID 110 (I): HA 4.490 4.490 4.750 -0.260 RESID 110 (I): C 173.970 173.970 175.197 -1.227 RESID 110 (I): CA 58.930 58.930 58.065 0.866 RESID 110 (I): CB 41.290 41.290 37.053 4.237 RESID 110 (I): H 8.510 8.510 9.026 -0.516 RESID 111 (A): N 128.620 128.620 131.652 -3.032 RESID 111 (A): HA 4.760 4.760 4.387 0.373 RESID 111 (A): C 174.560 174.560 176.797 -2.237 RESID 111 (A): CA 50.460 50.460 51.797 -1.337 RESID 111 (A): CB 21.070 21.070 18.704 2.366 RESID 111 (A): H 9.360 9.360 9.162 0.198 RESID 112 (I): N 122.810 122.810 128.040 -5.230 RESID 112 (I): HA 4.790 4.790 5.048 -0.258 RESID 112 (I): C 174.950 174.950 175.233 -0.283 RESID 112 (I): CA 60.140 60.140 59.488 0.652 RESID 112 (I): CB 36.580 36.580 36.475 0.105 RESID 112 (I): H 8.780 8.780 8.721 0.059 RESID 113 (I): N 127.380 127.380 128.203 -0.823 RESID 113 (I): HA 4.960 4.960 4.564 0.396 RESID 113 (I): C 175.110 175.110 175.132 -0.022 RESID 113 (I): CA 58.600 58.600 58.764 -0.164 RESID 113 (I): CB 41.560 41.560 39.559 2.001 RESID 113 (I): H 9.170 9.170 8.909 0.261 RESID 114 (S): N 122.170 122.170 118.157 4.013 RESID 114 (S): HA 5.710 5.710 5.135 0.575 RESID 114 (S): C 173.950 173.950 173.276 0.674 RESID 114 (S): CA 56.780 56.780 56.102 0.678 RESID 114 (S): CB 64.680 64.680 65.195 -0.515 RESID 114 (S): H 9.570 9.570 9.349 0.221 RESID 115 (K): N 126.260 126.260 126.602 -0.342 RESID 115 (K): HA 4.620 4.620 4.516 0.104 RESID 115 (K): C 175.970 175.970 175.754 0.216 RESID 115 (K): CA 56.030 56.030 55.100 0.930 RESID 115 (K): CB 35.820 35.820 32.594 3.226 RESID 115 (K): H 9.030 9.030 8.234 0.796 RESID 116 (D): N 129.000 129.000 125.536 3.464 RESID 116 (D): HA 4.220 4.220 4.354 -0.134 RESID 116 (D): C 174.890 174.890 175.148 -0.258 RESID 116 (D): CA 56.400 56.400 55.499 0.901 RESID 116 (D): CB 39.800 39.800 39.839 -0.039 RESID 116 (D): H 9.690 9.690 9.019 0.671 RESID 117 (N): N 110.260 110.260 112.172 -1.912 RESID 117 (N): HA 4.170 4.170 4.323 -0.153 RESID 117 (N): C 173.570 173.570 173.969 -0.399 RESID 117 (N): CA 54.820 54.820 53.954 0.866 RESID 117 (N): CB 38.340 38.340 38.252 0.088 RESID 117 (N): H 8.800 8.800 8.553 0.247 RESID 118 (E): N 120.640 120.640 119.146 1.494 RESID 118 (E): HA 4.430 4.430 4.566 -0.136 RESID 118 (E): C 173.810 173.810 175.733 -1.923 RESID 118 (E): CA 55.070 55.070 54.480 0.591 RESID 118 (E): CB 32.780 32.780 30.208 2.572 RESID 118 (E): H 7.900 7.900 8.088 -0.188 RESID 119 (Q): N 120.410 120.410 126.133 -5.723 RESID 119 (Q): HA 4.840 4.840 4.640 0.200 RESID 119 (Q): C 175.340 175.340 175.656 -0.316 RESID 119 (Q): CA 55.360 55.360 57.491 -2.131 RESID 119 (Q): CB 31.020 31.020 29.658 1.362 RESID 119 (Q): H 8.210 8.210 8.814 -0.604 RESID 120 (F): N 122.210 122.210 124.437 -2.227 RESID 120 (F): HA 4.680 4.680 4.808 -0.128 RESID 120 (F): C 174.160 174.160 173.549 0.611 RESID 120 (F): CA 56.980 56.980 56.606 0.374 RESID 120 (F): CB 42.440 42.440 43.796 -1.356 RESID 120 (F): H 9.230 9.230 9.030 0.200 RESID 121 (S): N 118.370 118.370 121.386 -3.016 RESID 121 (S): HA 5.430 5.430 4.596 0.834 RESID 121 (S): C 175.880 175.880 173.398 2.482 RESID 121 (S): CA 57.360 57.360 58.352 -0.992 RESID 121 (S): CB 64.460 64.460 63.183 1.277 RESID 121 (S): H 8.920 8.920 7.892 1.028 RESID 122 (R): N 126.630 126.630 124.824 1.806 RESID 122 (R): HA 4.870 4.870 4.789 0.081 RESID 122 (R): C 173.790 173.790 176.197 -2.407 RESID 122 (R): CA 53.120 53.120 53.434 -0.315 RESID 122 (R): CB 37.460 37.460 32.956 4.504 RESID 122 (R): H 9.490 9.490 8.976 0.514 RESID 123 (G): N 109.060 109.060 104.380 4.680 RESID 123 (G): C 172.860 172.860 172.753 0.107 RESID 123 (G): CA 42.430 42.430 44.375 -1.945 RESID 123 (G): H 8.870 8.870 8.104 0.766 RESID 124 (V): N 116.700 116.700 120.504 -3.804 RESID 124 (V): HA 3.360 3.360 3.768 -0.408 RESID 124 (V): C 176.760 176.760 177.396 -0.636 RESID 124 (V): CA 64.840 64.840 64.918 -0.078 RESID 124 (V): CB 31.610 31.610 31.911 -0.301 RESID 124 (V): H 8.540 8.540 8.379 0.161 RESID 125 (N): N 117.960 117.960 122.055 -4.095 RESID 125 (N): HA 4.320 4.320 4.237 0.083 RESID 125 (N): C 174.560 174.560 174.193 0.367 RESID 125 (N): CA 55.690 55.690 54.102 1.588 RESID 125 (N): CB 37.170 37.170 38.124 -0.955 RESID 125 (N): H 9.020 9.020 9.368 -0.348 RESID 126 (E): N 117.950 117.950 118.071 -0.121 RESID 126 (E): HA 4.570 4.570 4.622 -0.052 RESID 126 (E): C 175.190 175.190 175.184 0.006 RESID 126 (E): CA 56.190 56.190 54.837 1.353 RESID 126 (E): CB 32.190 32.190 32.223 -0.033 RESID 126 (E): H 7.670 7.670 7.919 -0.249 RESID 127 (E): N 118.510 118.510 119.714 -1.204 RESID 127 (E): HA 5.110 5.110 4.759 0.351 RESID 127 (E): C 177.920 177.920 175.834 2.086 RESID 127 (E): CA 55.150 55.150 54.893 0.257 RESID 127 (E): CB 31.310 31.310 32.274 -0.964 RESID 127 (E): H 8.560 8.560 8.609 -0.049 RESID 128 (V): N 113.770 113.770 122.664 -8.894 RESID 128 (V): HA 4.030 4.030 3.980 0.050 RESID 128 (V): CA 59.640 59.640 62.488 -2.848 RESID 128 (V): CB 31.310 31.310 32.407 -1.097 RESID 128 (V): H 7.910 7.910 8.550 -0.640 RESID 129 (P): HA 3.980 3.980 4.233 -0.253 RESID 129 (P): C 176.210 176.210 176.154 0.056 RESID 129 (P): CA 62.630 62.630 63.195 -0.565 RESID 129 (P): CB 30.730 30.730 30.643 0.087 RESID 130 (G): N 106.860 106.860 110.019 -3.159 RESID 130 (G): C 173.280 173.280 172.486 0.794 RESID 130 (G): CA 45.680 45.680 44.779 0.901 RESID 130 (G): H 7.970 7.970 7.795 0.175 RESID 131 (Y): N 114.580 114.580 120.201 -5.621 RESID 131 (Y): HA 4.760 4.760 4.661 0.099 RESID 131 (Y): C 174.560 174.560 175.289 -0.729 RESID 131 (Y): CA 56.520 56.520 55.510 1.010 RESID 131 (Y): CB 43.610 43.610 39.403 4.207 RESID 131 (Y): H 7.140 7.140 7.488 -0.348 RESID 132 (N): N 119.040 119.040 123.247 -4.207 RESID 132 (N): HA 4.900 4.900 4.403 0.497 RESID 132 (N): C 174.710 174.710 173.622 1.088 RESID 132 (N): CA 52.040 52.040 53.316 -1.276 RESID 132 (N): CB 36.870 36.870 37.306 -0.436 RESID 132 (N): H 8.860 8.860 8.771 0.089 RESID 133 (A): N 122.260 122.260 122.204 0.056 RESID 133 (A): HA 5.090 5.090 4.260 0.830 RESID 133 (A): C 174.950 174.950 176.550 -1.600 RESID 133 (A): CA 50.880 50.880 50.906 -0.026 RESID 133 (A): CB 20.780 20.780 18.911 1.869 RESID 133 (A): H 7.300 7.300 7.773 -0.473 RESID 134 (K): N 122.430 122.430 127.856 -5.426 RESID 134 (K): HA 4.680 4.680 4.490 0.190 RESID 134 (K): C 176.030 176.030 176.167 -0.137 RESID 134 (K): CA 54.990 54.990 55.085 -0.095 RESID 134 (K): CB 35.700 35.700 32.919 2.781 RESID 134 (K): H 8.350 8.350 8.784 -0.434 RESID 135 (I): N 124.520 124.520 129.308 -4.788 RESID 135 (I): HA 4.040 4.040 4.083 -0.043 RESID 135 (I): C 176.230 176.230 175.098 1.132 RESID 135 (I): CA 62.550 62.550 62.212 0.338 RESID 135 (I): CB 37.460 37.460 36.666 0.794 RESID 135 (I): H 8.720 8.720 9.430 -0.710 RESID 136 (V): N 124.580 124.580 128.777 -4.197 RESID 136 (V): HA 4.510 4.510 3.975 0.535 RESID 136 (V): C 176.090 176.090 175.582 0.508 RESID 136 (V): CA 62.140 62.140 63.781 -1.641 RESID 136 (V): CB 33.070 33.070 31.846 1.224 RESID 136 (V): H 9.160 9.160 8.167 0.993 RESID 137 (S): N 113.070 113.070 114.393 -1.323 RESID 137 (S): HA 4.500 4.500 4.812 -0.312 RESID 137 (S): C 172.510 172.510 172.901 -0.391 RESID 137 (S): CA 58.150 58.150 57.787 0.363 RESID 137 (S): CB 64.680 64.680 64.635 0.045 RESID 137 (S): H 7.440 7.440 7.286 0.154 RESID 138 (I): N 126.300 126.300 127.494 -1.194 RESID 138 (I): HA 4.360 4.360 4.316 0.044 RESID 138 (I): C 174.020 174.020 174.605 -0.585 RESID 138 (I): CA 62.300 62.300 60.641 1.659 RESID 138 (I): CB 40.970 40.970 40.325 0.645 RESID 138 (I): H 8.940 8.940 8.481 0.459 RESID 139 (R): N 128.650 128.650 127.359 1.291 RESID 139 (R): HA 4.830 4.830 4.770 0.060 RESID 139 (R): CA 52.820 52.820 52.994 -0.174 RESID 139 (R): CB 31.020 31.020 30.390 0.631 RESID 139 (R): H 8.690 8.690 8.692 -0.002 RESID 140 (P): HA 4.020 4.020 4.112 -0.092 RESID 140 (P): C 175.400 175.400 177.005 -1.605 RESID 140 (P): CA 65.850 65.850 65.675 0.175 RESID 140 (P): CB 31.900 31.900 31.761 0.139 RESID 141 (D): N 107.480 107.480 112.440 -4.960 RESID 141 (D): HA 4.640 4.640 4.648 -0.008 RESID 141 (D): C 176.210 176.210 174.801 1.409 RESID 141 (D): CA 52.160 52.160 52.903 -0.743 RESID 141 (D): CB 41.560 41.560 39.894 1.666 RESID 141 (D): H 7.880 7.880 8.622 -0.742 RESID 142 (R): N 116.320 116.320 120.164 -3.844 RESID 142 (R): HA 4.910 4.910 4.830 0.080 RESID 142 (R): C 172.740 172.740 173.759 -1.019 RESID 142 (R): CA 56.110 56.110 54.999 1.111 RESID 142 (R): CB 31.310 31.310 32.670 -1.360 RESID 142 (R): H 7.540 7.540 7.458 0.082 RESID 143 (V): N 118.080 118.080 121.956 -3.876 RESID 143 (V): HA 4.860 4.860 5.128 -0.268 RESID 143 (V): C 173.950 173.950 174.764 -0.814 RESID 143 (V): CA 59.640 59.640 59.569 0.071 RESID 143 (V): CB 35.410 35.410 37.102 -1.692 RESID 143 (V): H 8.790 8.790 8.341 0.449 RESID 144 (V): N 124.770 124.770 121.391 3.379 RESID 144 (V): HA 4.520 4.520 4.550 -0.030 RESID 144 (V): C 174.710 174.710 175.775 -1.065 RESID 144 (V): CA 61.800 61.800 61.568 0.232 RESID 144 (V): CB 32.780 32.780 31.552 1.228 RESID 144 (V): H 8.570 8.570 8.154 0.416 RESID 145 (L): N 126.970 126.970 120.988 5.982 RESID 145 (L): HA 5.410 5.410 5.404 0.006 RESID 145 (L): C 175.560 175.560 176.356 -0.796 RESID 145 (L): CA 52.410 52.410 53.017 -0.607 RESID 145 (L): CB 45.360 45.360 42.973 2.387 RESID 145 (L): H 9.530 9.530 7.724 1.806 RESID 146 (Q): N 121.300 121.300 121.143 0.157 RESID 146 (Q): HA 5.090 5.090 5.034 0.056 RESID 146 (Q): C 175.110 175.110 174.713 0.397 RESID 146 (Q): CA 54.610 54.610 54.571 0.039 RESID 146 (Q): CB 36.000 36.000 29.486 6.514 RESID 146 (Q): H 9.250 9.250 9.065 0.185 RESID 147 (Y): N 128.770 128.770 128.875 -0.105 RESID 147 (Y): HA 4.910 4.910 5.109 -0.199 RESID 147 (Y): C 173.950 173.950 174.881 -0.931 RESID 147 (Y): CA 56.404 56.404 56.710 -0.306 RESID 147 (Y): CB 41.270 41.270 42.101 -0.831 RESID 147 (Y): H 9.190 9.190 9.442 -0.252 RESID 148 (Q): N 124.910 124.910 126.331 -1.421 RESID 148 (Q): HA 3.540 3.540 3.996 -0.456 RESID 148 (Q): C 175.820 175.820 175.712 0.108 RESID 148 (Q): CA 56.610 56.610 56.514 0.096 RESID 148 (Q): CB 25.460 25.460 27.008 -1.548 RESID 148 (Q): H 9.160 9.160 9.562 -0.402 RESID 149 (G): N 103.460 103.460 102.894 0.566 RESID 149 (G): C 173.360 173.360 173.748 -0.388 RESID 149 (G): CA 45.300 45.300 45.105 0.195 RESID 149 (G): H 8.630 8.630 8.731 -0.101 RESID 150 (R): N 120.560 120.560 118.792 1.768 RESID 150 (R): HA 4.650 4.650 4.822 -0.172 RESID 150 (R): C 173.990 173.990 174.007 -0.017 RESID 150 (R): CA 54.160 54.160 54.659 -0.499 RESID 150 (R): CB 33.070 33.070 33.045 0.024 RESID 150 (R): H 7.800 7.800 7.532 0.268 RESID 151 (Y): N 118.850 118.850 120.350 -1.500 RESID 151 (Y): HA 5.850 5.850 5.978 -0.128 RESID 151 (Y): C 175.500 175.500 174.519 0.981 RESID 151 (Y): CA 56.480 56.480 55.454 1.026 RESID 151 (Y): CB 40.390 40.390 39.312 1.078 RESID 151 (Y): H 8.020 8.020 8.738 -0.718 RESID 152 (E): N 118.590 118.590 125.080 -6.490 RESID 152 (E): HA 5.090 5.090 4.390 0.700 RESID 152 (E): C 174.850 174.850 174.303 0.547 RESID 152 (E): CA 54.570 54.570 53.265 1.305 RESID 152 (E): CB 33.950 33.950 33.883 0.067 RESID 152 (E): H 9.100 9.100 8.241 0.859 RESID 153 (V): N 117.250 117.250 122.418 -5.168 RESID 153 (V): HA 5.040 5.040 4.410 0.630 RESID 153 (V): C 174.730 174.730 174.549 0.181 RESID 153 (V): CA 60.560 60.560 61.864 -1.304 RESID 153 (V): CB 35.700 35.700 31.304 4.396 RESID 153 (V): H 8.640 8.640 8.517 0.123 RESID 154 (L): N 129.430 129.430 130.076 -0.646 RESID 154 (L): HA 4.790 4.790 4.698 0.092 RESID 154 (L): C 174.970 174.970 175.717 -0.747 RESID 154 (L): CA 53.240 53.240 53.821 -0.581 RESID 154 (L): CB 44.480 44.480 43.878 0.602 RESID 154 (L): H 9.060 9.060 7.754 1.306 RESID 155 (G): N 112.180 112.180 114.561 -2.381 RESID 155 (G): C 172.900 172.900 174.493 -1.593 RESID 155 (G): CA 43.810 43.810 43.997 -0.187 RESID 155 (G): H 8.790 8.790 8.551 0.239 RESID 156 (L): N 122.040 122.040 122.375 -0.335 RESID 156 (L): HA 3.740 3.740 4.030 -0.290 RESID 156 (L): C 176.740 176.740 175.622 1.118 RESID 156 (L): CA 54.730 54.730 55.827 -1.097 RESID 156 (L): CB 41.850 41.850 41.491 0.359 RESID 156 (L): H 7.680 7.680 7.524 0.156 N HA C CA CB H RESID 92 (T): 5.784 0.279 1.586 -1.584 -1.599 0.450 RESID 93 (L): -0.045 0.122 2.524 -1.037 0.399 -0.604 RESID 94 (N): -0.459 0.305 -0.301 -0.024 -2.715 -0.210 RESID 95 (L): 0.279 0.424 -0.411 -2.746 3.401 -0.147 RESID 96 (S): -2.262 0.089 -0.730 -0.162 1.026 0.295 RESID 97 (L): -2.194 0.339 -2.755 -1.072 0.455 0.157 RESID 98 (T): 3.606 0.043 0.130 0.083 -0.382 0.138 RESID 99 (G): -1.004 ----- ----- 0.261 ----- -0.356 RESID 100 (V): -1.550 0.127 -0.005 1.049 1.284 0.032 RESID 101 (M): -0.061 0.057 -0.463 1.256 2.740 0.090 RESID 102 (A): 1.109 -0.361 -0.292 0.589 -0.284 0.607 RESID 103 (G): -1.267 ----- -0.070 -0.382 ----- 0.512 RESID 104 (D): -5.167 0.143 0.700 -0.934 0.240 0.079 RESID 105 (D): -1.681 -0.101 0.943 -0.321 1.636 -0.358 RESID 106 (D): 2.343 0.109 -1.043 -0.683 0.008 0.198 RESID 107 (S): -0.655 0.232 -0.006 -0.451 0.091 -0.039 RESID 108 (R): 4.351 0.009 0.514 0.713 1.339 0.230 RESID 109 (S): 0.244 -0.274 -1.002 1.622 -0.638 0.107 RESID 110 (I): -3.612 -0.260 -1.227 0.866 4.237 -0.516 RESID 111 (A): -3.032 0.373 -2.237 -1.337 2.366 0.198 RESID 112 (I): -5.230 -0.258 -0.283 0.652 0.105 0.059 RESID 113 (I): -0.823 0.396 -0.022 -0.164 2.001 0.261 RESID 114 (S): 4.013 0.575 0.674 0.678 -0.515 0.221 RESID 115 (K): -0.342 0.104 0.216 0.930 3.226 0.796 RESID 116 (D): 3.464 -0.134 -0.258 0.901 -0.039 0.671 RESID 117 (N): -1.912 -0.153 -0.399 0.866 0.088 0.247 RESID 118 (E): 1.494 -0.136 -1.923 0.591 2.572 -0.188 RESID 119 (Q): -5.723 0.200 -0.316 -2.131 1.362 -0.604 RESID 120 (F): -2.227 -0.128 0.611 0.374 -1.356 0.200 RESID 121 (S): -3.016 0.834 2.482 -0.992 1.277 1.028 RESID 122 (R): 1.806 0.081 -2.407 -0.315 4.504 0.514 RESID 123 (G): 4.680 ----- 0.107 -1.945 ----- 0.766 RESID 124 (V): -3.804 -0.408 -0.636 -0.078 -0.301 0.161 RESID 125 (N): -4.095 0.083 0.367 1.588 -0.955 -0.348 RESID 126 (E): -0.121 -0.052 0.006 1.353 -0.033 -0.249 RESID 127 (E): -1.204 0.351 2.086 0.257 -0.964 -0.049 RESID 128 (V): -8.894 0.050 ----- -2.848 -1.097 -0.640 RESID 129 (P): ----- -0.253 0.056 -0.565 0.087 ----- RESID 130 (G): -3.159 ----- 0.794 0.901 ----- 0.175 RESID 131 (Y): -5.621 0.099 -0.729 1.010 4.207 -0.348 RESID 132 (N): -4.207 0.497 1.088 -1.276 -0.436 0.089 RESID 133 (A): 0.056 0.830 -1.600 -0.026 1.869 -0.473 RESID 134 (K): -5.426 0.190 -0.137 -0.095 2.781 -0.434 RESID 135 (I): -4.788 -0.043 1.132 0.338 0.794 -0.710 RESID 136 (V): -4.197 0.535 0.508 -1.641 1.224 0.993 RESID 137 (S): -1.323 -0.312 -0.391 0.363 0.045 0.154 RESID 138 (I): -1.194 0.044 -0.585 1.659 0.645 0.459 RESID 139 (R): 1.291 0.060 ----- -0.174 0.631 -0.002 RESID 140 (P): ----- -0.092 -1.605 0.175 0.139 ----- RESID 141 (D): -4.960 -0.008 1.409 -0.743 1.666 -0.742 RESID 142 (R): -3.844 0.080 -1.019 1.111 -1.360 0.082 RESID 143 (V): -3.876 -0.268 -0.814 0.071 -1.692 0.449 RESID 144 (V): 3.379 -0.030 -1.065 0.232 1.228 0.416 RESID 145 (L): 5.982 0.006 -0.796 -0.607 2.387 1.806 RESID 146 (Q): 0.157 0.056 0.397 0.039 6.514 0.185 RESID 147 (Y): -0.105 -0.199 -0.931 -0.306 -0.831 -0.252 RESID 148 (Q): -1.421 -0.456 0.108 0.096 -1.548 -0.402 RESID 149 (G): 0.566 ----- -0.388 0.195 ----- -0.101 RESID 150 (R): 1.768 -0.172 -0.017 -0.499 0.024 0.268 RESID 151 (Y): -1.500 -0.128 0.981 1.026 1.078 -0.718 RESID 152 (E): -6.490 0.700 0.547 1.305 0.067 0.859 RESID 153 (V): -5.168 0.630 0.181 -1.304 4.396 0.123 RESID 154 (L): -0.646 0.092 -0.747 -0.581 0.602 1.306 RESID 155 (G): -2.381 ----- -1.593 -0.187 ----- 0.239 RESID 156 (L): -0.335 -0.290 1.118 -1.097 0.359 0.156 DATA CS_STAT_INFO N RMS: 3.355 ppm Count: 64 Average Difference: 1.103 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 72 Average Difference: -0.058 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 63 Average Difference: 0.087 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 66 Average Difference: 0.113 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.948 ppm Count: 60 Average Difference: -0.838 +/- 1.774 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 64 Average Difference: -0.116 +/- 0.494 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 110.950 4.370 RESID 91 (S): HA 4.170 4.170 4.054 0.116 RESID 91 (S): C 177.020 177.020 174.814 2.206 RESID 91 (S): CA 58.480 58.480 60.823 -2.343 RESID 91 (S): CB 64.420 64.420 62.138 2.282 RESID 91 (S): H 8.640 8.640 8.656 -0.016 RESID 92 (T): N 118.300 118.300 113.740 4.560 RESID 92 (T): HA 4.460 4.460 4.218 0.242 RESID 92 (T): C 174.810 174.810 173.291 1.519 RESID 92 (T): CA 61.260 61.260 62.605 -1.345 RESID 92 (T): CB 68.780 68.780 70.296 -1.516 RESID 92 (T): H 8.890 8.890 8.346 0.544 RESID 93 (L): N 122.250 122.250 121.434 0.816 RESID 93 (L): HA 4.140 4.140 4.008 0.132 RESID 93 (L): C 177.330 177.330 174.855 2.475 RESID 93 (L): CA 54.820 54.820 55.534 -0.714 RESID 93 (L): CB 41.640 41.640 41.955 -0.315 RESID 93 (L): H 7.680 7.680 8.145 -0.465 RESID 94 (N): N 120.260 120.260 120.534 -0.274 RESID 94 (N): HA 4.840 4.840 4.533 0.307 RESID 94 (N): C 173.790 173.790 174.272 -0.482 RESID 94 (N): CA 52.740 52.740 53.032 -0.292 RESID 94 (N): CB 36.290 36.290 39.047 -2.757 RESID 94 (N): H 7.920 7.920 7.942 -0.022 RESID 95 (L): N 121.250 121.250 120.250 1.000 RESID 95 (L): HA 4.840 4.840 4.254 0.586 RESID 95 (L): C 175.480 175.480 176.247 -0.767 RESID 95 (L): CA 53.360 53.360 56.576 -3.216 RESID 95 (L): CB 46.830 46.830 43.245 3.585 RESID 95 (L): H 7.990 7.990 8.101 -0.111 RESID 96 (S): N 112.070 112.070 114.873 -2.803 RESID 96 (S): HA 4.870 4.870 4.671 0.199 RESID 96 (S): C 172.590 172.590 173.170 -0.580 RESID 96 (S): CA 56.770 56.770 56.747 0.023 RESID 96 (S): CB 65.630 65.630 64.082 1.548 RESID 96 (S): H 8.430 8.430 8.331 0.099 RESID 97 (L): N 128.210 128.210 129.819 -1.609 RESID 97 (L): HA 4.780 4.780 4.399 0.381 RESID 97 (L): C 174.580 174.580 176.717 -2.137 RESID 97 (L): CA 54.070 54.070 55.269 -1.199 RESID 97 (L): CB 42.730 42.730 42.293 0.437 RESID 97 (L): H 9.440 9.440 9.305 0.135 RESID 98 (T): N 121.580 121.580 118.970 2.610 RESID 98 (T): HA 4.420 4.420 4.431 -0.011 RESID 98 (T): C 175.360 175.360 175.119 0.241 RESID 98 (T): CA 63.010 63.010 62.575 0.434 RESID 98 (T): CB 69.370 69.370 69.888 -0.518 RESID 98 (T): H 8.930 8.930 8.484 0.446 RESID 99 (G): N 108.440 108.440 110.269 -1.829 RESID 99 (G): CA 45.630 45.630 45.359 0.271 RESID 99 (G): H 7.800 7.800 7.946 -0.146 RESID 100 (V): N 119.030 119.030 118.100 0.930 RESID 100 (V): HA 4.680 4.680 4.924 -0.244 RESID 100 (V): C 175.420 175.420 175.319 0.101 RESID 100 (V): CA 62.010 62.010 59.256 2.754 RESID 100 (V): CB 36.410 36.410 34.056 2.354 RESID 100 (V): H 8.390 8.390 8.792 -0.402 RESID 101 (M): N 126.990 126.990 124.215 2.775 RESID 101 (M): HA 4.680 4.680 4.695 -0.015 RESID 101 (M): C 174.730 174.730 175.499 -0.769 RESID 101 (M): CA 54.030 54.030 54.170 -0.140 RESID 101 (M): CB 33.160 33.160 32.441 0.719 RESID 101 (M): H 9.320 9.320 9.176 0.144 RESID 102 (A): N 128.080 128.080 127.036 1.044 RESID 102 (A): HA 4.320 4.320 4.289 0.031 RESID 102 (A): C 177.650 177.650 177.334 0.316 RESID 102 (A): CA 52.370 52.370 52.484 -0.114 RESID 102 (A): CB 19.280 19.280 19.201 0.079 RESID 102 (A): H 8.740 8.740 8.471 0.269 RESID 103 (G): N 109.950 109.950 111.334 -1.384 RESID 103 (G): C 173.810 173.810 173.720 0.090 RESID 103 (G): CA 44.010 44.010 44.399 -0.389 RESID 103 (G): H 8.570 8.570 8.055 0.515 RESID 104 (D): N 120.520 120.520 124.494 -3.974 RESID 104 (D): HA 4.370 4.370 4.166 0.204 RESID 104 (D): C 176.050 176.050 175.751 0.299 RESID 104 (D): CA 55.650 55.650 57.043 -1.393 RESID 104 (D): CB 40.680 40.680 40.224 0.456 RESID 104 (D): H 8.660 8.660 8.655 0.005 RESID 105 (D): N 115.610 115.610 117.388 -1.778 RESID 105 (D): HA 4.620 4.620 4.744 -0.124 RESID 105 (D): C 176.680 176.680 175.378 1.302 RESID 105 (D): CA 53.200 53.200 54.300 -1.100 RESID 105 (D): CB 42.730 42.730 41.994 0.736 RESID 105 (D): H 7.760 7.760 8.325 -0.565 RESID 106 (D): N 121.970 121.970 118.728 3.242 RESID 106 (D): HA 4.510 4.510 4.636 -0.126 RESID 106 (D): C 177.530 177.530 177.190 0.340 RESID 106 (D): CA 56.730 56.730 55.952 0.778 RESID 106 (D): CB 40.680 40.680 41.188 -0.508 RESID 106 (D): H 8.790 8.790 8.473 0.317 RESID 107 (S): N 115.680 115.680 116.479 -0.799 RESID 107 (S): HA 4.380 4.380 4.246 0.134 RESID 107 (S): C 175.460 175.460 175.877 -0.417 RESID 107 (S): CA 60.430 60.430 60.881 -0.451 RESID 107 (S): CB 63.510 63.510 63.157 0.352 RESID 107 (S): H 8.580 8.580 8.015 0.565 RESID 108 (R): N 121.410 121.410 118.853 2.557 RESID 108 (R): HA 4.540 4.540 4.618 -0.078 RESID 108 (R): C 175.990 175.990 175.136 0.854 RESID 108 (R): CA 55.240 55.240 54.052 1.188 RESID 108 (R): CB 31.610 31.610 31.415 0.196 RESID 108 (R): H 7.970 7.970 8.077 -0.107 RESID 109 (S): N 117.450 117.450 116.429 1.021 RESID 109 (S): HA 4.680 4.680 4.703 -0.023 RESID 109 (S): C 172.110 172.110 173.928 -1.818 RESID 109 (S): CA 58.770 58.770 58.467 0.303 RESID 109 (S): CB 63.880 63.880 63.971 -0.091 RESID 109 (S): H 7.580 7.580 7.541 0.039 RESID 110 (I): N 121.550 121.550 120.810 0.740 RESID 110 (I): HA 4.490 4.490 4.818 -0.328 RESID 110 (I): C 173.970 173.970 175.843 -1.873 RESID 110 (I): CA 58.930 58.930 59.229 -0.299 RESID 110 (I): CB 41.290 41.290 37.770 3.520 RESID 110 (I): H 8.510 8.510 8.808 -0.298 RESID 111 (A): N 128.620 128.620 130.090 -1.470 RESID 111 (A): HA 4.760 4.760 4.380 0.380 RESID 111 (A): C 174.560 174.560 177.250 -2.690 RESID 111 (A): CA 50.460 50.460 51.588 -1.128 RESID 111 (A): CB 21.070 21.070 18.567 2.503 RESID 111 (A): H 9.360 9.360 7.740 1.620 RESID 112 (I): N 122.810 122.810 127.747 -4.937 RESID 112 (I): HA 4.790 4.790 5.099 -0.309 RESID 112 (I): C 174.950 174.950 175.405 -0.455 RESID 112 (I): CA 60.140 60.140 59.854 0.286 RESID 112 (I): CB 36.580 36.580 36.548 0.032 RESID 112 (I): H 8.780 8.780 7.897 0.883 RESID 113 (I): N 127.380 127.380 127.105 0.275 RESID 113 (I): HA 4.960 4.960 4.766 0.194 RESID 113 (I): C 175.110 175.110 175.308 -0.198 RESID 113 (I): CA 58.600 58.600 58.798 -0.198 RESID 113 (I): CB 41.560 41.560 39.071 2.489 RESID 113 (I): H 9.170 9.170 8.809 0.361 RESID 114 (S): N 122.170 122.170 121.164 1.006 RESID 114 (S): HA 5.710 5.710 4.843 0.867 RESID 114 (S): C 173.950 173.950 172.472 1.478 RESID 114 (S): CA 56.780 56.780 57.020 -0.240 RESID 114 (S): CB 64.680 64.680 64.248 0.432 RESID 114 (S): H 9.570 9.570 9.250 0.320 RESID 115 (K): N 126.260 126.260 128.465 -2.205 RESID 115 (K): HA 4.620 4.620 4.622 -0.002 RESID 115 (K): C 175.970 175.970 176.136 -0.166 RESID 115 (K): CA 56.030 56.030 55.296 0.734 RESID 115 (K): CB 35.820 35.820 33.140 2.680 RESID 115 (K): H 9.030 9.030 7.813 1.217 RESID 116 (D): N 129.000 129.000 128.478 0.522 RESID 116 (D): HA 4.220 4.220 4.351 -0.131 RESID 116 (D): C 174.890 174.890 175.566 -0.676 RESID 116 (D): CA 56.400 56.400 55.151 1.249 RESID 116 (D): CB 39.800 39.800 40.047 -0.247 RESID 116 (D): H 9.690 9.690 9.254 0.436 RESID 117 (N): N 110.260 110.260 113.124 -2.864 RESID 117 (N): HA 4.170 4.170 4.269 -0.099 RESID 117 (N): C 173.570 173.570 173.948 -0.378 RESID 117 (N): CA 54.820 54.820 53.756 1.064 RESID 117 (N): CB 38.340 38.340 37.941 0.399 RESID 117 (N): H 8.800 8.800 8.592 0.208 RESID 118 (E): N 120.640 120.640 119.988 0.652 RESID 118 (E): HA 4.430 4.430 4.499 -0.069 RESID 118 (E): C 173.810 173.810 175.537 -1.727 RESID 118 (E): CA 55.070 55.070 54.721 0.349 RESID 118 (E): CB 32.780 32.780 30.501 2.279 RESID 118 (E): H 7.900 7.900 7.912 -0.012 RESID 119 (Q): N 120.410 120.410 126.093 -5.683 RESID 119 (Q): HA 4.840 4.840 4.507 0.333 RESID 119 (Q): C 175.340 175.340 175.434 -0.094 RESID 119 (Q): CA 55.360 55.360 56.954 -1.594 RESID 119 (Q): CB 31.020 31.020 29.194 1.826 RESID 119 (Q): H 8.210 8.210 8.549 -0.339 RESID 120 (F): N 122.210 122.210 124.320 -2.110 RESID 120 (F): HA 4.680 4.680 4.810 -0.130 RESID 120 (F): C 174.160 174.160 175.056 -0.896 RESID 120 (F): CA 56.980 56.980 56.590 0.390 RESID 120 (F): CB 42.440 42.440 43.200 -0.760 RESID 120 (F): H 9.230 9.230 9.302 -0.072 RESID 121 (S): N 118.370 118.370 119.421 -1.051 RESID 121 (S): HA 5.430 5.430 4.646 0.784 RESID 121 (S): C 175.880 175.880 173.910 1.970 RESID 121 (S): CA 57.360 57.360 58.023 -0.663 RESID 121 (S): CB 64.460 64.460 63.224 1.236 RESID 121 (S): H 8.920 8.920 8.736 0.184 RESID 122 (R): N 126.630 126.630 124.576 2.054 RESID 122 (R): HA 4.870 4.870 4.480 0.390 RESID 122 (R): C 173.790 173.790 175.511 -1.721 RESID 122 (R): CA 53.120 53.120 54.454 -1.334 RESID 122 (R): CB 37.460 37.460 31.634 5.826 RESID 122 (R): H 9.490 9.490 9.045 0.445 RESID 123 (G): N 109.060 109.060 105.679 3.381 RESID 123 (G): C 172.860 172.860 173.664 -0.804 RESID 123 (G): CA 42.430 42.430 45.013 -2.583 RESID 123 (G): H 8.870 8.870 8.357 0.513 RESID 124 (V): N 116.700 116.700 125.295 -8.595 RESID 124 (V): HA 3.360 3.360 3.550 -0.190 RESID 124 (V): C 176.760 176.760 176.587 0.173 RESID 124 (V): CA 64.840 64.840 65.071 -0.231 RESID 124 (V): CB 31.610 31.610 31.982 -0.372 RESID 124 (V): H 8.540 8.540 8.166 0.374 RESID 125 (N): N 117.960 117.960 121.632 -3.672 RESID 125 (N): HA 4.320 4.320 4.387 -0.067 RESID 125 (N): C 174.560 174.560 174.147 0.413 RESID 125 (N): CA 55.690 55.690 54.107 1.583 RESID 125 (N): CB 37.170 37.170 38.049 -0.879 RESID 125 (N): H 9.020 9.020 8.914 0.106 RESID 126 (E): N 117.950 117.950 117.499 0.451 RESID 126 (E): HA 4.570 4.570 4.730 -0.160 RESID 126 (E): C 175.190 175.190 174.500 0.690 RESID 126 (E): CA 56.190 56.190 54.351 1.839 RESID 126 (E): CB 32.190 32.190 31.783 0.407 RESID 126 (E): H 7.670 7.670 7.716 -0.046 RESID 127 (E): N 118.510 118.510 118.892 -0.382 RESID 127 (E): HA 5.110 5.110 4.648 0.462 RESID 127 (E): C 177.920 177.920 176.264 1.656 RESID 127 (E): CA 55.150 55.150 54.852 0.298 RESID 127 (E): CB 31.310 31.310 31.870 -0.560 RESID 127 (E): H 8.560 8.560 8.519 0.041 RESID 128 (V): N 113.770 113.770 122.827 -9.057 RESID 128 (V): HA 4.030 4.030 3.967 0.063 RESID 128 (V): CA 59.640 59.640 61.767 -2.127 RESID 128 (V): CB 31.310 31.310 32.636 -1.327 RESID 128 (V): H 7.910 7.910 8.389 -0.479 RESID 129 (P): HA 3.980 3.980 4.127 -0.147 RESID 129 (P): C 176.210 176.210 176.683 -0.473 RESID 129 (P): CA 62.630 62.630 63.525 -0.895 RESID 129 (P): CB 30.730 30.730 31.485 -0.756 RESID 130 (G): N 106.860 106.860 112.040 -5.180 RESID 130 (G): C 173.280 173.280 173.365 -0.085 RESID 130 (G): CA 45.680 45.680 44.691 0.990 RESID 130 (G): H 7.970 7.970 8.291 -0.321 RESID 131 (Y): N 114.580 114.580 122.381 -7.801 RESID 131 (Y): HA 4.760 4.760 4.604 0.156 RESID 131 (Y): C 174.560 174.560 175.687 -1.127 RESID 131 (Y): CA 56.520 56.520 55.779 0.741 RESID 131 (Y): CB 43.610 43.610 39.728 3.882 RESID 131 (Y): H 7.140 7.140 7.228 -0.088 RESID 132 (N): N 119.040 119.040 120.707 -1.667 RESID 132 (N): HA 4.900 4.900 4.406 0.494 RESID 132 (N): C 174.710 174.710 174.137 0.573 RESID 132 (N): CA 52.040 52.040 52.537 -0.497 RESID 132 (N): CB 36.870 36.870 36.834 0.036 RESID 132 (N): H 8.860 8.860 8.779 0.081 RESID 133 (A): N 122.260 122.260 122.499 -0.239 RESID 133 (A): HA 5.090 5.090 4.129 0.961 RESID 133 (A): C 174.950 174.950 176.792 -1.842 RESID 133 (A): CA 50.880 50.880 51.100 -0.220 RESID 133 (A): CB 20.780 20.780 18.695 2.085 RESID 133 (A): H 7.300 7.300 8.063 -0.763 RESID 134 (K): N 122.430 122.430 127.740 -5.310 RESID 134 (K): HA 4.680 4.680 4.532 0.148 RESID 134 (K): C 176.030 176.030 176.308 -0.278 RESID 134 (K): CA 54.990 54.990 54.253 0.737 RESID 134 (K): CB 35.700 35.700 32.342 3.358 RESID 134 (K): H 8.350 8.350 8.773 -0.423 RESID 135 (I): N 124.520 124.520 129.283 -4.763 RESID 135 (I): HA 4.040 4.040 3.953 0.087 RESID 135 (I): C 176.230 176.230 175.298 0.932 RESID 135 (I): CA 62.550 62.550 62.727 -0.177 RESID 135 (I): CB 37.460 37.460 36.503 0.957 RESID 135 (I): H 8.720 8.720 9.034 -0.314 RESID 136 (V): N 124.580 124.580 126.187 -1.607 RESID 136 (V): HA 4.510 4.510 3.968 0.542 RESID 136 (V): C 176.090 176.090 175.455 0.635 RESID 136 (V): CA 62.140 62.140 63.532 -1.392 RESID 136 (V): CB 33.070 33.070 31.961 1.109 RESID 136 (V): H 9.160 9.160 7.873 1.287 RESID 137 (S): N 113.070 113.070 114.329 -1.259 RESID 137 (S): HA 4.500 4.500 4.603 -0.103 RESID 137 (S): C 172.510 172.510 172.520 -0.010 RESID 137 (S): CA 58.150 58.150 57.672 0.478 RESID 137 (S): CB 64.680 64.680 65.472 -0.792 RESID 137 (S): H 7.440 7.440 7.748 -0.308 RESID 138 (I): N 126.300 126.300 125.252 1.048 RESID 138 (I): HA 4.360 4.360 4.191 0.169 RESID 138 (I): C 174.020 174.020 175.438 -1.418 RESID 138 (I): CA 62.300 62.300 61.463 0.837 RESID 138 (I): CB 40.970 40.970 39.246 1.724 RESID 138 (I): H 8.940 8.940 8.606 0.334 RESID 139 (R): N 128.650 128.650 127.302 1.348 RESID 139 (R): HA 4.830 4.830 4.785 0.045 RESID 139 (R): CA 52.820 52.820 52.864 -0.044 RESID 139 (R): CB 31.020 31.020 30.584 0.437 RESID 139 (R): H 8.690 8.690 8.545 0.145 RESID 140 (P): HA 4.020 4.020 4.104 -0.084 RESID 140 (P): C 175.400 175.400 176.723 -1.323 RESID 140 (P): CA 65.850 65.850 65.906 -0.056 RESID 140 (P): CB 31.900 31.900 31.864 0.036 RESID 141 (D): N 107.480 107.480 111.979 -4.499 RESID 141 (D): HA 4.640 4.640 4.792 -0.152 RESID 141 (D): C 176.210 176.210 174.603 1.607 RESID 141 (D): CA 52.160 52.160 52.709 -0.549 RESID 141 (D): CB 41.560 41.560 39.698 1.862 RESID 141 (D): H 7.880 7.880 8.485 -0.605 RESID 142 (R): N 116.320 116.320 118.822 -2.502 RESID 142 (R): HA 4.910 4.910 4.682 0.228 RESID 142 (R): C 172.740 172.740 173.629 -0.889 RESID 142 (R): CA 56.110 56.110 55.164 0.946 RESID 142 (R): CB 31.310 31.310 33.035 -1.725 RESID 142 (R): H 7.540 7.540 7.741 -0.201 RESID 143 (V): N 118.080 118.080 121.922 -3.842 RESID 143 (V): HA 4.860 4.860 5.060 -0.200 RESID 143 (V): C 173.950 173.950 175.110 -1.160 RESID 143 (V): CA 59.640 59.640 59.785 -0.145 RESID 143 (V): CB 35.410 35.410 36.930 -1.520 RESID 143 (V): H 8.790 8.790 8.410 0.380 RESID 144 (V): N 124.770 124.770 121.398 3.372 RESID 144 (V): HA 4.520 4.520 4.562 -0.042 RESID 144 (V): C 174.710 174.710 175.259 -0.549 RESID 144 (V): CA 61.800 61.800 61.703 0.097 RESID 144 (V): CB 32.780 32.780 31.804 0.976 RESID 144 (V): H 8.570 8.570 8.031 0.539 RESID 145 (L): N 126.970 126.970 120.609 6.361 RESID 145 (L): HA 5.410 5.410 5.178 0.232 RESID 145 (L): C 175.560 175.560 176.040 -0.480 RESID 145 (L): CA 52.410 52.410 52.898 -0.487 RESID 145 (L): CB 45.360 45.360 42.911 2.449 RESID 145 (L): H 9.530 9.530 7.628 1.902 RESID 146 (Q): N 121.300 121.300 120.287 1.013 RESID 146 (Q): HA 5.090 5.090 5.153 -0.063 RESID 146 (Q): C 175.110 175.110 174.718 0.392 RESID 146 (Q): CA 54.610 54.610 54.599 0.011 RESID 146 (Q): CB 36.000 36.000 30.023 5.978 RESID 146 (Q): H 9.250 9.250 8.906 0.344 RESID 147 (Y): N 128.770 128.770 128.704 0.066 RESID 147 (Y): HA 4.910 4.910 4.928 -0.018 RESID 147 (Y): C 173.950 173.950 175.021 -1.071 RESID 147 (Y): CA 56.404 56.404 56.225 0.179 RESID 147 (Y): CB 41.270 41.270 42.272 -1.002 RESID 147 (Y): H 9.190 9.190 9.333 -0.143 RESID 148 (Q): N 124.910 124.910 126.409 -1.499 RESID 148 (Q): HA 3.540 3.540 3.918 -0.378 RESID 148 (Q): C 175.820 175.820 175.698 0.122 RESID 148 (Q): CA 56.610 56.610 56.532 0.078 RESID 148 (Q): CB 25.460 25.460 27.076 -1.616 RESID 148 (Q): H 9.160 9.160 9.962 -0.802 RESID 149 (G): N 103.460 103.460 103.509 -0.049 RESID 149 (G): C 173.360 173.360 173.532 -0.172 RESID 149 (G): CA 45.300 45.300 44.996 0.304 RESID 149 (G): H 8.630 8.630 8.689 -0.059 RESID 150 (R): N 120.560 120.560 119.886 0.674 RESID 150 (R): HA 4.650 4.650 4.804 -0.154 RESID 150 (R): C 173.990 173.990 173.759 0.231 RESID 150 (R): CA 54.160 54.160 55.073 -0.913 RESID 150 (R): CB 33.070 33.070 33.498 -0.428 RESID 150 (R): H 7.800 7.800 7.537 0.263 RESID 151 (Y): N 118.850 118.850 121.238 -2.388 RESID 151 (Y): HA 5.850 5.850 5.851 -0.001 RESID 151 (Y): C 175.500 175.500 174.246 1.254 RESID 151 (Y): CA 56.480 56.480 54.951 1.529 RESID 151 (Y): CB 40.390 40.390 39.030 1.360 RESID 151 (Y): H 8.020 8.020 8.741 -0.721 RESID 152 (E): N 118.590 118.590 124.978 -6.388 RESID 152 (E): HA 5.090 5.090 4.512 0.578 RESID 152 (E): C 174.850 174.850 174.487 0.363 RESID 152 (E): CA 54.570 54.570 53.312 1.258 RESID 152 (E): CB 33.950 33.950 34.205 -0.255 RESID 152 (E): H 9.100 9.100 8.683 0.417 RESID 153 (V): N 117.250 117.250 118.978 -1.728 RESID 153 (V): HA 5.040 5.040 4.553 0.487 RESID 153 (V): C 174.730 174.730 175.031 -0.301 RESID 153 (V): CA 60.560 60.560 61.797 -1.237 RESID 153 (V): CB 35.700 35.700 31.719 3.981 RESID 153 (V): H 8.640 8.640 8.411 0.229 RESID 154 (L): N 129.430 129.430 128.168 1.262 RESID 154 (L): HA 4.790 4.790 4.585 0.205 RESID 154 (L): C 174.970 174.970 176.716 -1.746 RESID 154 (L): CA 53.240 53.240 54.228 -0.988 RESID 154 (L): CB 44.480 44.480 42.737 1.743 RESID 154 (L): H 9.060 9.060 7.777 1.283 RESID 155 (G): N 112.180 112.180 112.225 -0.045 RESID 155 (G): C 172.900 172.900 174.689 -1.789 RESID 155 (G): CA 43.810 43.810 44.188 -0.378 RESID 155 (G): H 8.790 8.790 8.482 0.308 RESID 156 (L): N 122.040 122.040 120.903 1.137 RESID 156 (L): HA 3.740 3.740 4.087 -0.347 RESID 156 (L): C 176.740 176.740 175.633 1.107 RESID 156 (L): CA 54.730 54.730 55.910 -1.181 RESID 156 (L): CB 41.850 41.850 41.209 0.641 RESID 156 (L): H 7.680 7.680 7.646 0.034 N HA C CA CB H RESID 92 (T): 4.560 0.242 1.519 -1.345 -1.516 0.544 RESID 93 (L): 0.816 0.132 2.475 -0.714 -0.315 -0.465 RESID 94 (N): -0.274 0.307 -0.482 -0.292 -2.757 -0.022 RESID 95 (L): 1.000 0.586 -0.767 -3.216 3.585 -0.111 RESID 96 (S): -2.803 0.199 -0.580 0.023 1.548 0.099 RESID 97 (L): -1.609 0.381 -2.137 -1.199 0.437 0.135 RESID 98 (T): 2.610 -0.011 0.241 0.434 -0.518 0.446 RESID 99 (G): -1.829 ----- ----- 0.271 ----- -0.146 RESID 100 (V): 0.930 -0.244 0.101 2.754 2.354 -0.402 RESID 101 (M): 2.775 -0.015 -0.769 -0.140 0.719 0.144 RESID 102 (A): 1.044 0.031 0.316 -0.114 0.079 0.269 RESID 103 (G): -1.384 ----- 0.090 -0.389 ----- 0.515 RESID 104 (D): -3.974 0.204 0.299 -1.393 0.456 0.005 RESID 105 (D): -1.778 -0.124 1.302 -1.100 0.736 -0.565 RESID 106 (D): 3.242 -0.126 0.340 0.778 -0.508 0.317 RESID 107 (S): -0.799 0.134 -0.417 -0.451 0.352 0.565 RESID 108 (R): 2.557 -0.078 0.854 1.188 0.196 -0.107 RESID 109 (S): 1.021 -0.023 -1.818 0.303 -0.091 0.039 RESID 110 (I): 0.740 -0.328 -1.873 -0.299 3.520 -0.298 RESID 111 (A): -1.470 0.380 -2.690 -1.128 2.503 1.620 RESID 112 (I): -4.937 -0.309 -0.455 0.286 0.032 0.883 RESID 113 (I): 0.275 0.194 -0.198 -0.198 2.489 0.361 RESID 114 (S): 1.006 0.867 1.478 -0.240 0.432 0.320 RESID 115 (K): -2.205 -0.002 -0.166 0.734 2.680 1.217 RESID 116 (D): 0.522 -0.131 -0.676 1.249 -0.247 0.436 RESID 117 (N): -2.864 -0.099 -0.378 1.064 0.399 0.208 RESID 118 (E): 0.652 -0.069 -1.727 0.349 2.279 -0.012 RESID 119 (Q): -5.683 0.333 -0.094 -1.594 1.826 -0.339 RESID 120 (F): -2.110 -0.130 -0.896 0.390 -0.760 -0.072 RESID 121 (S): -1.051 0.784 1.970 -0.663 1.236 0.184 RESID 122 (R): 2.054 0.390 -1.721 -1.334 5.826 0.445 RESID 123 (G): 3.381 ----- -0.804 -2.583 ----- 0.513 RESID 124 (V): -8.595 -0.190 0.173 -0.231 -0.372 0.374 RESID 125 (N): -3.672 -0.067 0.413 1.583 -0.879 0.106 RESID 126 (E): 0.451 -0.160 0.690 1.839 0.407 -0.046 RESID 127 (E): -0.382 0.462 1.656 0.298 -0.560 0.041 RESID 128 (V): -9.057 0.063 ----- -2.127 -1.327 -0.479 RESID 129 (P): ----- -0.147 -0.473 -0.895 -0.756 ----- RESID 130 (G): -5.180 ----- -0.085 0.990 ----- -0.321 RESID 131 (Y): -7.801 0.156 -1.127 0.741 3.882 -0.088 RESID 132 (N): -1.667 0.494 0.573 -0.497 0.036 0.081 RESID 133 (A): -0.239 0.961 -1.842 -0.220 2.085 -0.763 RESID 134 (K): -5.310 0.148 -0.278 0.737 3.358 -0.423 RESID 135 (I): -4.763 0.087 0.932 -0.177 0.957 -0.314 RESID 136 (V): -1.607 0.542 0.635 -1.392 1.109 1.287 RESID 137 (S): -1.259 -0.103 -0.010 0.478 -0.792 -0.308 RESID 138 (I): 1.048 0.169 -1.418 0.837 1.724 0.334 RESID 139 (R): 1.348 0.045 ----- -0.044 0.437 0.145 RESID 140 (P): ----- -0.084 -1.323 -0.056 0.036 ----- RESID 141 (D): -4.499 -0.152 1.607 -0.549 1.862 -0.605 RESID 142 (R): -2.502 0.228 -0.889 0.946 -1.725 -0.201 RESID 143 (V): -3.842 -0.200 -1.160 -0.145 -1.520 0.380 RESID 144 (V): 3.372 -0.042 -0.549 0.097 0.976 0.539 RESID 145 (L): 6.361 0.232 -0.480 -0.487 2.449 1.902 RESID 146 (Q): 1.013 -0.063 0.392 0.011 5.978 0.344 RESID 147 (Y): 0.066 -0.018 -1.071 0.179 -1.002 -0.143 RESID 148 (Q): -1.499 -0.378 0.122 0.078 -1.616 -0.802 RESID 149 (G): -0.049 ----- -0.172 0.304 ----- -0.059 RESID 150 (R): 0.674 -0.154 0.231 -0.913 -0.428 0.263 RESID 151 (Y): -2.388 -0.001 1.254 1.529 1.360 -0.721 RESID 152 (E): -6.388 0.578 0.363 1.258 -0.255 0.417 RESID 153 (V): -1.728 0.487 -0.301 -1.237 3.981 0.229 RESID 154 (L): 1.262 0.205 -1.746 -0.988 1.743 1.283 RESID 155 (G): -0.045 ----- -1.789 -0.378 ----- 0.308 RESID 156 (L): 1.137 -0.347 1.107 -1.181 0.641 0.034 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 64 Average Difference: 0.890 +/- 3.146 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 72 Average Difference: -0.083 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 63 Average Difference: 0.159 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 66 Average Difference: 0.159 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.966 ppm Count: 60 Average Difference: -0.851 +/- 1.788 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 64 Average Difference: -0.149 +/- 0.531 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 111.669 3.651 RESID 91 (S): HA 4.170 4.170 4.176 -0.006 RESID 91 (S): C 177.020 177.020 175.424 1.596 RESID 91 (S): CA 58.480 58.480 61.117 -2.637 RESID 91 (S): CB 64.420 64.420 61.726 2.694 RESID 91 (S): H 8.640 8.640 8.572 0.068 RESID 92 (T): N 118.300 118.300 115.221 3.079 RESID 92 (T): HA 4.460 4.460 4.174 0.286 RESID 92 (T): C 174.810 174.810 174.624 0.186 RESID 92 (T): CA 61.260 61.260 62.178 -0.918 RESID 92 (T): CB 68.780 68.780 69.608 -0.828 RESID 92 (T): H 8.890 8.890 7.866 1.024 RESID 93 (L): N 122.250 122.250 117.866 4.384 RESID 93 (L): HA 4.140 4.140 4.001 0.139 RESID 93 (L): C 177.330 177.330 174.818 2.512 RESID 93 (L): CA 54.820 54.820 56.280 -1.460 RESID 93 (L): CB 41.640 41.640 40.958 0.682 RESID 93 (L): H 7.680 7.680 8.363 -0.683 RESID 94 (N): N 120.260 120.260 118.660 1.600 RESID 94 (N): HA 4.840 4.840 4.704 0.136 RESID 94 (N): C 173.790 173.790 173.834 -0.044 RESID 94 (N): CA 52.740 52.740 53.246 -0.506 RESID 94 (N): CB 36.290 36.290 38.788 -2.498 RESID 94 (N): H 7.920 7.920 7.567 0.353 RESID 95 (L): N 121.250 121.250 122.239 -0.989 RESID 95 (L): HA 4.840 4.840 4.552 0.288 RESID 95 (L): C 175.480 175.480 174.155 1.325 RESID 95 (L): CA 53.360 53.360 54.718 -1.358 RESID 95 (L): CB 46.830 46.830 45.605 1.225 RESID 95 (L): H 7.990 7.990 7.649 0.341 RESID 96 (S): N 112.070 112.070 115.685 -3.615 RESID 96 (S): HA 4.870 4.870 4.795 0.075 RESID 96 (S): C 172.590 172.590 173.166 -0.576 RESID 96 (S): CA 56.770 56.770 57.164 -0.394 RESID 96 (S): CB 65.630 65.630 64.294 1.336 RESID 96 (S): H 8.430 8.430 8.623 -0.193 RESID 97 (L): N 128.210 128.210 131.085 -2.875 RESID 97 (L): HA 4.780 4.780 4.605 0.175 RESID 97 (L): C 174.580 174.580 176.487 -1.907 RESID 97 (L): CA 54.070 54.070 53.627 0.443 RESID 97 (L): CB 42.730 42.730 41.144 1.586 RESID 97 (L): H 9.440 9.440 9.120 0.320 RESID 98 (T): N 121.580 121.580 115.413 6.167 RESID 98 (T): HA 4.420 4.420 4.085 0.335 RESID 98 (T): C 175.360 175.360 175.387 -0.027 RESID 98 (T): CA 63.010 63.010 64.120 -1.110 RESID 98 (T): CB 69.370 69.370 69.176 0.194 RESID 98 (T): H 8.930 8.930 8.323 0.607 RESID 99 (G): N 108.440 108.440 107.739 0.701 RESID 99 (G): CA 45.630 45.630 45.066 0.564 RESID 99 (G): H 7.800 7.800 7.922 -0.122 RESID 100 (V): N 119.030 119.030 118.906 0.124 RESID 100 (V): HA 4.680 4.680 5.037 -0.357 RESID 100 (V): C 175.420 175.420 175.256 0.164 RESID 100 (V): CA 62.010 62.010 58.977 3.033 RESID 100 (V): CB 36.410 36.410 33.656 2.754 RESID 100 (V): H 8.390 8.390 8.744 -0.354 RESID 101 (M): N 126.990 126.990 124.781 2.209 RESID 101 (M): HA 4.680 4.680 4.653 0.027 RESID 101 (M): C 174.730 174.730 175.601 -0.871 RESID 101 (M): CA 54.030 54.030 53.090 0.940 RESID 101 (M): CB 33.160 33.160 30.223 2.937 RESID 101 (M): H 9.320 9.320 9.163 0.157 RESID 102 (A): N 128.080 128.080 126.434 1.646 RESID 102 (A): HA 4.320 4.320 4.687 -0.367 RESID 102 (A): C 177.650 177.650 178.185 -0.535 RESID 102 (A): CA 52.370 52.370 52.143 0.227 RESID 102 (A): CB 19.280 19.280 19.503 -0.223 RESID 102 (A): H 8.740 8.740 8.167 0.573 RESID 103 (G): N 109.950 109.950 110.472 -0.522 RESID 103 (G): C 173.810 173.810 173.174 0.636 RESID 103 (G): CA 44.010 44.010 44.458 -0.448 RESID 103 (G): H 8.570 8.570 8.037 0.533 RESID 104 (D): N 120.520 120.520 123.657 -3.137 RESID 104 (D): HA 4.370 4.370 4.134 0.236 RESID 104 (D): C 176.050 176.050 175.315 0.735 RESID 104 (D): CA 55.650 55.650 56.541 -0.891 RESID 104 (D): CB 40.680 40.680 40.716 -0.036 RESID 104 (D): H 8.660 8.660 8.544 0.116 RESID 105 (D): N 115.610 115.610 116.974 -1.364 RESID 105 (D): HA 4.620 4.620 4.535 0.085 RESID 105 (D): C 176.680 176.680 175.160 1.520 RESID 105 (D): CA 53.200 53.200 53.790 -0.590 RESID 105 (D): CB 42.730 42.730 41.018 1.712 RESID 105 (D): H 7.760 7.760 7.883 -0.123 RESID 106 (D): N 121.970 121.970 121.592 0.378 RESID 106 (D): HA 4.510 4.510 4.526 -0.016 RESID 106 (D): C 177.530 177.530 178.338 -0.808 RESID 106 (D): CA 56.730 56.730 57.457 -0.727 RESID 106 (D): CB 40.680 40.680 40.757 -0.077 RESID 106 (D): H 8.790 8.790 8.678 0.112 RESID 107 (S): N 115.680 115.680 115.808 -0.128 RESID 107 (S): HA 4.380 4.380 4.146 0.234 RESID 107 (S): C 175.460 175.460 175.332 0.128 RESID 107 (S): CA 60.430 60.430 60.846 -0.416 RESID 107 (S): CB 63.510 63.510 63.277 0.233 RESID 107 (S): H 8.580 8.580 8.486 0.094 RESID 108 (R): N 121.410 121.410 117.691 3.719 RESID 108 (R): HA 4.540 4.540 4.578 -0.038 RESID 108 (R): C 175.990 175.990 175.922 0.068 RESID 108 (R): CA 55.240 55.240 53.053 2.187 RESID 108 (R): CB 31.610 31.610 29.219 2.391 RESID 108 (R): H 7.970 7.970 8.145 -0.175 RESID 109 (S): N 117.450 117.450 116.906 0.544 RESID 109 (S): HA 4.680 4.680 4.569 0.111 RESID 109 (S): C 172.110 172.110 173.015 -0.905 RESID 109 (S): CA 58.770 58.770 58.178 0.592 RESID 109 (S): CB 63.880 63.880 64.139 -0.259 RESID 109 (S): H 7.580 7.580 7.635 -0.055 RESID 110 (I): N 121.550 121.550 123.004 -1.454 RESID 110 (I): HA 4.490 4.490 4.753 -0.263 RESID 110 (I): C 173.970 173.970 175.503 -1.533 RESID 110 (I): CA 58.930 58.930 58.419 0.511 RESID 110 (I): CB 41.290 41.290 38.003 3.287 RESID 110 (I): H 8.510 8.510 8.446 0.064 RESID 111 (A): N 128.620 128.620 130.589 -1.969 RESID 111 (A): HA 4.760 4.760 4.325 0.435 RESID 111 (A): C 174.560 174.560 176.891 -2.331 RESID 111 (A): CA 50.460 50.460 52.042 -1.582 RESID 111 (A): CB 21.070 21.070 18.112 2.958 RESID 111 (A): H 9.360 9.360 7.988 1.372 RESID 112 (I): N 122.810 122.810 127.544 -4.734 RESID 112 (I): HA 4.790 4.790 4.810 -0.020 RESID 112 (I): C 174.950 174.950 175.514 -0.564 RESID 112 (I): CA 60.140 60.140 59.660 0.480 RESID 112 (I): CB 36.580 36.580 36.566 0.014 RESID 112 (I): H 8.780 8.780 8.786 -0.006 RESID 113 (I): N 127.380 127.380 128.677 -1.297 RESID 113 (I): HA 4.960 4.960 4.588 0.372 RESID 113 (I): C 175.110 175.110 175.648 -0.538 RESID 113 (I): CA 58.600 58.600 58.569 0.031 RESID 113 (I): CB 41.560 41.560 38.161 3.398 RESID 113 (I): H 9.170 9.170 9.113 0.057 RESID 114 (S): N 122.170 122.170 123.200 -1.030 RESID 114 (S): HA 5.710 5.710 4.788 0.922 RESID 114 (S): C 173.950 173.950 172.558 1.392 RESID 114 (S): CA 56.780 56.780 58.477 -1.697 RESID 114 (S): CB 64.680 64.680 64.033 0.647 RESID 114 (S): H 9.570 9.570 9.285 0.285 RESID 115 (K): N 126.260 126.260 126.606 -0.346 RESID 115 (K): HA 4.620 4.620 4.521 0.099 RESID 115 (K): C 175.970 175.970 176.250 -0.280 RESID 115 (K): CA 56.030 56.030 54.606 1.424 RESID 115 (K): CB 35.820 35.820 32.762 3.058 RESID 115 (K): H 9.030 9.030 7.858 1.172 RESID 116 (D): N 129.000 129.000 125.788 3.212 RESID 116 (D): HA 4.220 4.220 4.286 -0.066 RESID 116 (D): C 174.890 174.890 175.270 -0.380 RESID 116 (D): CA 56.400 56.400 55.542 0.858 RESID 116 (D): CB 39.800 39.800 39.839 -0.039 RESID 116 (D): H 9.690 9.690 9.023 0.667 RESID 117 (N): N 110.260 110.260 112.957 -2.697 RESID 117 (N): HA 4.170 4.170 4.303 -0.133 RESID 117 (N): C 173.570 173.570 173.707 -0.137 RESID 117 (N): CA 54.820 54.820 54.112 0.708 RESID 117 (N): CB 38.340 38.340 38.320 0.020 RESID 117 (N): H 8.800 8.800 8.506 0.294 RESID 118 (E): N 120.640 120.640 119.868 0.772 RESID 118 (E): HA 4.430 4.430 4.506 -0.076 RESID 118 (E): C 173.810 173.810 175.506 -1.696 RESID 118 (E): CA 55.070 55.070 54.958 0.112 RESID 118 (E): CB 32.780 32.780 30.069 2.711 RESID 118 (E): H 7.900 7.900 7.741 0.159 RESID 119 (Q): N 120.410 120.410 126.182 -5.772 RESID 119 (Q): HA 4.840 4.840 4.396 0.444 RESID 119 (Q): C 175.340 175.340 175.433 -0.093 RESID 119 (Q): CA 55.360 55.360 56.285 -0.925 RESID 119 (Q): CB 31.020 31.020 28.431 2.589 RESID 119 (Q): H 8.210 8.210 8.504 -0.294 RESID 120 (F): N 122.210 122.210 127.174 -4.964 RESID 120 (F): HA 4.680 4.680 4.778 -0.098 RESID 120 (F): C 174.160 174.160 173.888 0.272 RESID 120 (F): CA 56.980 56.980 56.158 0.822 RESID 120 (F): CB 42.440 42.440 42.424 0.016 RESID 120 (F): H 9.230 9.230 9.241 -0.011 RESID 121 (S): N 118.370 118.370 122.881 -4.511 RESID 121 (S): HA 5.430 5.430 4.613 0.817 RESID 121 (S): C 175.880 175.880 174.371 1.509 RESID 121 (S): CA 57.360 57.360 57.954 -0.594 RESID 121 (S): CB 64.460 64.460 62.876 1.584 RESID 121 (S): H 8.920 8.920 8.319 0.601 RESID 122 (R): N 126.630 126.630 125.111 1.519 RESID 122 (R): HA 4.870 4.870 4.521 0.349 RESID 122 (R): C 173.790 173.790 175.486 -1.696 RESID 122 (R): CA 53.120 53.120 54.759 -1.639 RESID 122 (R): CB 37.460 37.460 31.728 5.732 RESID 122 (R): H 9.490 9.490 9.084 0.406 RESID 123 (G): N 109.060 109.060 106.962 2.098 RESID 123 (G): C 172.860 172.860 173.303 -0.443 RESID 123 (G): CA 42.430 42.430 45.050 -2.620 RESID 123 (G): H 8.870 8.870 9.000 -0.130 RESID 124 (V): N 116.700 116.700 123.869 -7.169 RESID 124 (V): HA 3.360 3.360 3.739 -0.379 RESID 124 (V): C 176.760 176.760 176.687 0.073 RESID 124 (V): CA 64.840 64.840 63.736 1.104 RESID 124 (V): CB 31.610 31.610 31.135 0.475 RESID 124 (V): H 8.540 8.540 8.355 0.185 RESID 125 (N): N 117.960 117.960 121.240 -3.280 RESID 125 (N): HA 4.320 4.320 4.398 -0.078 RESID 125 (N): C 174.560 174.560 174.030 0.530 RESID 125 (N): CA 55.690 55.690 54.077 1.613 RESID 125 (N): CB 37.170 37.170 38.259 -1.089 RESID 125 (N): H 9.020 9.020 8.903 0.117 RESID 126 (E): N 117.950 117.950 117.392 0.558 RESID 126 (E): HA 4.570 4.570 4.726 -0.156 RESID 126 (E): C 175.190 175.190 174.330 0.860 RESID 126 (E): CA 56.190 56.190 54.459 1.731 RESID 126 (E): CB 32.190 32.190 32.179 0.011 RESID 126 (E): H 7.670 7.670 7.787 -0.117 RESID 127 (E): N 118.510 118.510 119.858 -1.348 RESID 127 (E): HA 5.110 5.110 4.701 0.409 RESID 127 (E): C 177.920 177.920 176.081 1.839 RESID 127 (E): CA 55.150 55.150 54.586 0.564 RESID 127 (E): CB 31.310 31.310 31.833 -0.523 RESID 127 (E): H 8.560 8.560 8.521 0.039 RESID 128 (V): N 113.770 113.770 122.844 -9.074 RESID 128 (V): HA 4.030 4.030 3.951 0.079 RESID 128 (V): CA 59.640 59.640 61.505 -1.865 RESID 128 (V): CB 31.310 31.310 32.657 -1.347 RESID 128 (V): H 7.910 7.910 8.591 -0.681 RESID 129 (P): HA 3.980 3.980 4.106 -0.126 RESID 129 (P): C 176.210 176.210 176.753 -0.543 RESID 129 (P): CA 62.630 62.630 63.859 -1.229 RESID 129 (P): CB 30.730 30.730 31.050 -0.320 RESID 130 (G): N 106.860 106.860 112.596 -5.736 RESID 130 (G): C 173.280 173.280 173.187 0.093 RESID 130 (G): CA 45.680 45.680 44.492 1.188 RESID 130 (G): H 7.970 7.970 8.207 -0.237 RESID 131 (Y): N 114.580 114.580 121.613 -7.033 RESID 131 (Y): HA 4.760 4.760 4.641 0.119 RESID 131 (Y): C 174.560 174.560 175.456 -0.896 RESID 131 (Y): CA 56.520 56.520 56.009 0.511 RESID 131 (Y): CB 43.610 43.610 40.005 3.605 RESID 131 (Y): H 7.140 7.140 7.508 -0.368 RESID 132 (N): N 119.040 119.040 122.355 -3.315 RESID 132 (N): HA 4.900 4.900 4.444 0.456 RESID 132 (N): C 174.710 174.710 173.517 1.193 RESID 132 (N): CA 52.040 52.040 53.188 -1.148 RESID 132 (N): CB 36.870 36.870 36.985 -0.115 RESID 132 (N): H 8.860 8.860 8.863 -0.003 RESID 133 (A): N 122.260 122.260 123.641 -1.381 RESID 133 (A): HA 5.090 5.090 4.430 0.660 RESID 133 (A): C 174.950 174.950 176.735 -1.785 RESID 133 (A): CA 50.880 50.880 50.587 0.293 RESID 133 (A): CB 20.780 20.780 19.386 1.394 RESID 133 (A): H 7.300 7.300 8.260 -0.960 RESID 134 (K): N 122.430 122.430 127.789 -5.359 RESID 134 (K): HA 4.680 4.680 4.528 0.152 RESID 134 (K): C 176.030 176.030 176.356 -0.326 RESID 134 (K): CA 54.990 54.990 54.230 0.760 RESID 134 (K): CB 35.700 35.700 32.292 3.408 RESID 134 (K): H 8.350 8.350 8.818 -0.468 RESID 135 (I): N 124.520 124.520 129.058 -4.538 RESID 135 (I): HA 4.040 4.040 3.918 0.122 RESID 135 (I): C 176.230 176.230 175.348 0.882 RESID 135 (I): CA 62.550 62.550 62.986 -0.436 RESID 135 (I): CB 37.460 37.460 36.337 1.123 RESID 135 (I): H 8.720 8.720 9.161 -0.441 RESID 136 (V): N 124.580 124.580 126.408 -1.828 RESID 136 (V): HA 4.510 4.510 4.081 0.429 RESID 136 (V): C 176.090 176.090 175.854 0.236 RESID 136 (V): CA 62.140 62.140 63.009 -0.869 RESID 136 (V): CB 33.070 33.070 32.039 1.030 RESID 136 (V): H 9.160 9.160 8.258 0.902 RESID 137 (S): N 113.070 113.070 114.498 -1.428 RESID 137 (S): HA 4.500 4.500 4.808 -0.308 RESID 137 (S): C 172.510 172.510 172.751 -0.241 RESID 137 (S): CA 58.150 58.150 58.355 -0.205 RESID 137 (S): CB 64.680 64.680 65.271 -0.591 RESID 137 (S): H 7.440 7.440 7.346 0.094 RESID 138 (I): N 126.300 126.300 127.464 -1.164 RESID 138 (I): HA 4.360 4.360 4.249 0.111 RESID 138 (I): C 174.020 174.020 175.211 -1.191 RESID 138 (I): CA 62.300 62.300 61.282 1.018 RESID 138 (I): CB 40.970 40.970 38.951 2.019 RESID 138 (I): H 8.940 8.940 9.472 -0.532 RESID 139 (R): N 128.650 128.650 127.731 0.919 RESID 139 (R): HA 4.830 4.830 4.821 0.009 RESID 139 (R): CA 52.820 52.820 52.561 0.259 RESID 139 (R): CB 31.020 31.020 29.504 1.516 RESID 139 (R): H 8.690 8.690 8.629 0.061 RESID 140 (P): HA 4.020 4.020 4.099 -0.079 RESID 140 (P): C 175.400 175.400 176.686 -1.286 RESID 140 (P): CA 65.850 65.850 65.804 0.046 RESID 140 (P): CB 31.900 31.900 31.795 0.105 RESID 141 (D): N 107.480 107.480 111.785 -4.305 RESID 141 (D): HA 4.640 4.640 4.742 -0.102 RESID 141 (D): C 176.210 176.210 174.513 1.697 RESID 141 (D): CA 52.160 52.160 52.689 -0.529 RESID 141 (D): CB 41.560 41.560 40.249 1.311 RESID 141 (D): H 7.880 7.880 8.511 -0.631 RESID 142 (R): N 116.320 116.320 119.430 -3.110 RESID 142 (R): HA 4.910 4.910 4.635 0.275 RESID 142 (R): C 172.740 172.740 173.379 -0.639 RESID 142 (R): CA 56.110 56.110 55.474 0.636 RESID 142 (R): CB 31.310 31.310 32.850 -1.540 RESID 142 (R): H 7.540 7.540 7.615 -0.075 RESID 143 (V): N 118.080 118.080 122.151 -4.071 RESID 143 (V): HA 4.860 4.860 5.008 -0.148 RESID 143 (V): C 173.950 173.950 174.484 -0.534 RESID 143 (V): CA 59.640 59.640 59.823 -0.183 RESID 143 (V): CB 35.410 35.410 37.308 -1.898 RESID 143 (V): H 8.790 8.790 8.834 -0.044 RESID 144 (V): N 124.770 124.770 123.148 1.622 RESID 144 (V): HA 4.520 4.520 5.009 -0.489 RESID 144 (V): C 174.710 174.710 174.829 -0.119 RESID 144 (V): CA 61.800 61.800 61.241 0.559 RESID 144 (V): CB 32.780 32.780 31.787 0.993 RESID 144 (V): H 8.570 8.570 8.400 0.170 RESID 145 (L): N 126.970 126.970 123.319 3.651 RESID 145 (L): HA 5.410 5.410 5.491 -0.081 RESID 145 (L): C 175.560 175.560 175.697 -0.137 RESID 145 (L): CA 52.410 52.410 52.125 0.285 RESID 145 (L): CB 45.360 45.360 44.974 0.386 RESID 145 (L): H 9.530 9.530 9.026 0.504 RESID 146 (Q): N 121.300 121.300 121.050 0.250 RESID 146 (Q): HA 5.090 5.090 5.199 -0.109 RESID 146 (Q): C 175.110 175.110 174.719 0.391 RESID 146 (Q): CA 54.610 54.610 55.019 -0.409 RESID 146 (Q): CB 36.000 36.000 29.803 6.197 RESID 146 (Q): H 9.250 9.250 9.024 0.226 RESID 147 (Y): N 128.770 128.770 128.331 0.439 RESID 147 (Y): HA 4.910 4.910 4.800 0.110 RESID 147 (Y): C 173.950 173.950 173.979 -0.029 RESID 147 (Y): CA 56.404 56.404 57.229 -0.825 RESID 147 (Y): CB 41.270 41.270 42.178 -0.908 RESID 147 (Y): H 9.190 9.190 9.079 0.111 RESID 148 (Q): N 124.910 124.910 125.473 -0.563 RESID 148 (Q): HA 3.540 3.540 4.058 -0.518 RESID 148 (Q): C 175.820 175.820 175.629 0.191 RESID 148 (Q): CA 56.610 56.610 56.622 -0.012 RESID 148 (Q): CB 25.460 25.460 27.367 -1.907 RESID 148 (Q): H 9.160 9.160 9.594 -0.434 RESID 149 (G): N 103.460 103.460 102.268 1.192 RESID 149 (G): C 173.360 173.360 173.999 -0.639 RESID 149 (G): CA 45.300 45.300 45.189 0.111 RESID 149 (G): H 8.630 8.630 8.764 -0.134 RESID 150 (R): N 120.560 120.560 117.551 3.009 RESID 150 (R): HA 4.650 4.650 4.814 -0.164 RESID 150 (R): C 173.990 173.990 173.560 0.430 RESID 150 (R): CA 54.160 54.160 54.074 0.086 RESID 150 (R): CB 33.070 33.070 32.312 0.758 RESID 150 (R): H 7.800 7.800 7.595 0.205 RESID 151 (Y): N 118.850 118.850 116.162 2.688 RESID 151 (Y): HA 5.850 5.850 5.893 -0.043 RESID 151 (Y): C 175.500 175.500 174.168 1.332 RESID 151 (Y): CA 56.480 56.480 55.816 0.664 RESID 151 (Y): CB 40.390 40.390 40.354 0.036 RESID 151 (Y): H 8.020 8.020 8.476 -0.456 RESID 152 (E): N 118.590 118.590 124.305 -5.715 RESID 152 (E): HA 5.090 5.090 4.650 0.440 RESID 152 (E): C 174.850 174.850 174.293 0.557 RESID 152 (E): CA 54.570 54.570 53.454 1.116 RESID 152 (E): CB 33.950 33.950 34.620 -0.670 RESID 152 (E): H 9.100 9.100 8.651 0.449 RESID 153 (V): N 117.250 117.250 117.735 -0.485 RESID 153 (V): HA 5.040 5.040 4.669 0.371 RESID 153 (V): C 174.730 174.730 174.430 0.300 RESID 153 (V): CA 60.560 60.560 61.443 -0.883 RESID 153 (V): CB 35.700 35.700 30.865 4.835 RESID 153 (V): H 8.640 8.640 8.521 0.119 RESID 154 (L): N 129.430 129.430 127.100 2.330 RESID 154 (L): HA 4.790 4.790 4.720 0.070 RESID 154 (L): C 174.970 174.970 176.334 -1.364 RESID 154 (L): CA 53.240 53.240 54.036 -0.796 RESID 154 (L): CB 44.480 44.480 43.938 0.542 RESID 154 (L): H 9.060 9.060 8.702 0.358 RESID 155 (G): N 112.180 112.180 112.083 0.097 RESID 155 (G): C 172.900 172.900 174.628 -1.728 RESID 155 (G): CA 43.810 43.810 44.178 -0.368 RESID 155 (G): H 8.790 8.790 8.693 0.097 RESID 156 (L): N 122.040 122.040 121.999 0.041 RESID 156 (L): HA 3.740 3.740 4.274 -0.534 RESID 156 (L): C 176.740 176.740 176.026 0.714 RESID 156 (L): CA 54.730 54.730 56.103 -1.373 RESID 156 (L): CB 41.850 41.850 40.788 1.062 RESID 156 (L): H 7.680 7.680 7.789 -0.109 N HA C CA CB H RESID 92 (T): 3.079 0.286 0.186 -0.918 -0.828 1.024 RESID 93 (L): 4.384 0.139 2.512 -1.460 0.682 -0.683 RESID 94 (N): 1.600 0.136 -0.044 -0.506 -2.498 0.353 RESID 95 (L): -0.989 0.288 1.325 -1.358 1.225 0.341 RESID 96 (S): -3.615 0.075 -0.576 -0.394 1.336 -0.193 RESID 97 (L): -2.875 0.175 -1.907 0.443 1.586 0.320 RESID 98 (T): 6.167 0.335 -0.027 -1.110 0.194 0.607 RESID 99 (G): 0.701 ----- ----- 0.564 ----- -0.122 RESID 100 (V): 0.124 -0.357 0.164 3.033 2.754 -0.354 RESID 101 (M): 2.209 0.027 -0.871 0.940 2.937 0.157 RESID 102 (A): 1.646 -0.367 -0.535 0.227 -0.223 0.573 RESID 103 (G): -0.522 ----- 0.636 -0.448 ----- 0.533 RESID 104 (D): -3.137 0.236 0.735 -0.891 -0.036 0.116 RESID 105 (D): -1.364 0.085 1.520 -0.590 1.712 -0.123 RESID 106 (D): 0.378 -0.016 -0.808 -0.727 -0.077 0.112 RESID 107 (S): -0.128 0.234 0.128 -0.416 0.233 0.094 RESID 108 (R): 3.719 -0.038 0.068 2.187 2.391 -0.175 RESID 109 (S): 0.544 0.111 -0.905 0.592 -0.259 -0.055 RESID 110 (I): -1.454 -0.263 -1.533 0.511 3.287 0.064 RESID 111 (A): -1.969 0.435 -2.331 -1.582 2.958 1.372 RESID 112 (I): -4.734 -0.020 -0.564 0.480 0.014 -0.006 RESID 113 (I): -1.297 0.372 -0.538 0.031 3.398 0.057 RESID 114 (S): -1.030 0.922 1.392 -1.697 0.647 0.285 RESID 115 (K): -0.346 0.099 -0.280 1.424 3.058 1.172 RESID 116 (D): 3.212 -0.066 -0.380 0.858 -0.039 0.667 RESID 117 (N): -2.697 -0.133 -0.137 0.708 0.020 0.294 RESID 118 (E): 0.772 -0.076 -1.696 0.112 2.711 0.159 RESID 119 (Q): -5.772 0.444 -0.093 -0.925 2.589 -0.294 RESID 120 (F): -4.964 -0.098 0.272 0.822 0.016 -0.011 RESID 121 (S): -4.511 0.817 1.509 -0.594 1.584 0.601 RESID 122 (R): 1.519 0.349 -1.696 -1.639 5.732 0.406 RESID 123 (G): 2.098 ----- -0.443 -2.620 ----- -0.130 RESID 124 (V): -7.169 -0.379 0.073 1.104 0.475 0.185 RESID 125 (N): -3.280 -0.078 0.530 1.613 -1.089 0.117 RESID 126 (E): 0.558 -0.156 0.860 1.731 0.011 -0.117 RESID 127 (E): -1.348 0.409 1.839 0.564 -0.523 0.039 RESID 128 (V): -9.074 0.079 ----- -1.865 -1.347 -0.681 RESID 129 (P): ----- -0.126 -0.543 -1.229 -0.320 ----- RESID 130 (G): -5.736 ----- 0.093 1.188 ----- -0.237 RESID 131 (Y): -7.033 0.119 -0.896 0.511 3.605 -0.368 RESID 132 (N): -3.315 0.456 1.193 -1.148 -0.115 -0.003 RESID 133 (A): -1.381 0.660 -1.785 0.293 1.394 -0.960 RESID 134 (K): -5.359 0.152 -0.326 0.760 3.408 -0.468 RESID 135 (I): -4.538 0.122 0.882 -0.436 1.123 -0.441 RESID 136 (V): -1.828 0.429 0.236 -0.869 1.030 0.902 RESID 137 (S): -1.428 -0.308 -0.241 -0.205 -0.591 0.094 RESID 138 (I): -1.164 0.111 -1.191 1.018 2.019 -0.532 RESID 139 (R): 0.919 0.009 ----- 0.259 1.516 0.061 RESID 140 (P): ----- -0.079 -1.286 0.046 0.105 ----- RESID 141 (D): -4.305 -0.102 1.697 -0.529 1.311 -0.631 RESID 142 (R): -3.110 0.275 -0.639 0.636 -1.540 -0.075 RESID 143 (V): -4.071 -0.148 -0.534 -0.183 -1.898 -0.044 RESID 144 (V): 1.622 -0.489 -0.119 0.559 0.993 0.170 RESID 145 (L): 3.651 -0.081 -0.137 0.285 0.386 0.504 RESID 146 (Q): 0.250 -0.109 0.391 -0.409 6.197 0.226 RESID 147 (Y): 0.439 0.110 -0.029 -0.825 -0.908 0.111 RESID 148 (Q): -0.563 -0.518 0.191 -0.012 -1.907 -0.434 RESID 149 (G): 1.192 ----- -0.639 0.111 ----- -0.134 RESID 150 (R): 3.009 -0.164 0.430 0.086 0.758 0.205 RESID 151 (Y): 2.688 -0.043 1.332 0.664 0.036 -0.456 RESID 152 (E): -5.715 0.440 0.557 1.116 -0.670 0.449 RESID 153 (V): -0.485 0.371 0.300 -0.883 4.835 0.119 RESID 154 (L): 2.330 0.070 -1.364 -0.796 0.542 0.358 RESID 155 (G): 0.097 ----- -1.728 -0.368 ----- 0.097 RESID 156 (L): 0.041 -0.534 0.714 -1.373 1.062 -0.109 DATA CS_STAT_INFO N RMS: 3.283 ppm Count: 64 Average Difference: 0.933 +/- 3.173 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 72 Average Difference: -0.055 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 63 Average Difference: 0.055 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 66 Average Difference: 0.093 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 2.052 ppm Count: 60 Average Difference: -0.995 +/- 1.809 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 64 Average Difference: -0.081 +/- 0.436 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 91 (S): N 115.320 115.320 112.388 2.932 RESID 91 (S): HA 4.170 4.170 4.137 0.033 RESID 91 (S): C 177.020 177.020 175.016 2.004 RESID 91 (S): CA 58.480 58.480 61.117 -2.636 RESID 91 (S): CB 64.420 64.420 63.450 0.970 RESID 91 (S): H 8.640 8.640 8.347 0.293 RESID 92 (T): N 118.300 118.300 110.406 7.894 RESID 92 (T): HA 4.460 4.460 4.151 0.309 RESID 92 (T): C 174.810 174.810 173.089 1.721 RESID 92 (T): CA 61.260 61.260 62.330 -1.070 RESID 92 (T): CB 68.780 68.780 69.585 -0.805 RESID 92 (T): H 8.890 8.890 7.942 0.948 RESID 93 (L): N 122.250 122.250 121.317 0.933 RESID 93 (L): HA 4.140 4.140 3.969 0.171 RESID 93 (L): C 177.330 177.330 174.769 2.561 RESID 93 (L): CA 54.820 54.820 55.907 -1.087 RESID 93 (L): CB 41.640 41.640 42.114 -0.474 RESID 93 (L): H 7.680 7.680 8.064 -0.384 RESID 94 (N): N 120.260 120.260 120.807 -0.547 RESID 94 (N): HA 4.840 4.840 4.496 0.344 RESID 94 (N): C 173.790 173.790 173.598 0.192 RESID 94 (N): CA 52.740 52.740 53.050 -0.310 RESID 94 (N): CB 36.290 36.290 38.490 -2.200 RESID 94 (N): H 7.920 7.920 8.022 -0.102 RESID 95 (L): N 121.250 121.250 120.995 0.255 RESID 95 (L): HA 4.840 4.840 4.291 0.549 RESID 95 (L): C 175.480 175.480 175.295 0.185 RESID 95 (L): CA 53.360 53.360 56.382 -3.022 RESID 95 (L): CB 46.830 46.830 42.675 4.155 RESID 95 (L): H 7.990 7.990 7.891 0.099 RESID 96 (S): N 112.070 112.070 114.375 -2.305 RESID 96 (S): HA 4.870 4.870 4.685 0.185 RESID 96 (S): C 172.590 172.590 173.155 -0.565 RESID 96 (S): CA 56.770 56.770 56.681 0.089 RESID 96 (S): CB 65.630 65.630 64.074 1.556 RESID 96 (S): H 8.430 8.430 8.171 0.259 RESID 97 (L): N 128.210 128.210 128.725 -0.515 RESID 97 (L): HA 4.780 4.780 4.369 0.411 RESID 97 (L): C 174.580 174.580 177.613 -3.033 RESID 97 (L): CA 54.070 54.070 55.425 -1.355 RESID 97 (L): CB 42.730 42.730 42.000 0.730 RESID 97 (L): H 9.440 9.440 9.180 0.260 RESID 98 (T): N 121.580 121.580 119.290 2.290 RESID 98 (T): HA 4.420 4.420 4.404 0.016 RESID 98 (T): C 175.360 175.360 175.343 0.017 RESID 98 (T): CA 63.010 63.010 63.179 -0.170 RESID 98 (T): CB 69.370 69.370 69.779 -0.409 RESID 98 (T): H 8.930 8.930 8.884 0.046 RESID 99 (G): N 108.440 108.440 109.448 -1.008 RESID 99 (G): CA 45.630 45.630 45.459 0.171 RESID 99 (G): H 7.800 7.800 8.042 -0.242 RESID 100 (V): N 119.030 119.030 122.915 -3.885 RESID 100 (V): HA 4.680 4.680 4.445 0.235 RESID 100 (V): C 175.420 175.420 175.761 -0.341 RESID 100 (V): CA 62.010 62.010 60.873 1.137 RESID 100 (V): CB 36.410 36.410 33.973 2.437 RESID 100 (V): H 8.390 8.390 8.661 -0.271 RESID 101 (M): N 126.990 126.990 127.247 -0.257 RESID 101 (M): HA 4.680 4.680 4.654 0.026 RESID 101 (M): C 174.730 174.730 175.101 -0.371 RESID 101 (M): CA 54.030 54.030 52.952 1.078 RESID 101 (M): CB 33.160 33.160 30.710 2.450 RESID 101 (M): H 9.320 9.320 9.169 0.151 RESID 102 (A): N 128.080 128.080 126.814 1.266 RESID 102 (A): HA 4.320 4.320 4.929 -0.609 RESID 102 (A): C 177.650 177.650 177.792 -0.142 RESID 102 (A): CA 52.370 52.370 51.551 0.819 RESID 102 (A): CB 19.280 19.280 19.569 -0.288 RESID 102 (A): H 8.740 8.740 8.170 0.570 RESID 103 (G): N 109.950 109.950 110.921 -0.971 RESID 103 (G): C 173.810 173.810 173.437 0.373 RESID 103 (G): CA 44.010 44.010 44.484 -0.475 RESID 103 (G): H 8.570 8.570 7.897 0.673 RESID 104 (D): N 120.520 120.520 124.569 -4.049 RESID 104 (D): HA 4.370 4.370 4.107 0.263 RESID 104 (D): C 176.050 176.050 175.304 0.746 RESID 104 (D): CA 55.650 55.650 56.691 -1.041 RESID 104 (D): CB 40.680 40.680 40.467 0.213 RESID 104 (D): H 8.660 8.660 8.673 -0.013 RESID 105 (D): N 115.610 115.610 116.220 -0.610 RESID 105 (D): HA 4.620 4.620 4.588 0.032 RESID 105 (D): C 176.680 176.680 175.403 1.277 RESID 105 (D): CA 53.200 53.200 55.183 -1.983 RESID 105 (D): CB 42.730 42.730 41.620 1.110 RESID 105 (D): H 7.760 7.760 8.195 -0.435 RESID 106 (D): N 121.970 121.970 119.585 2.385 RESID 106 (D): HA 4.510 4.510 4.625 -0.115 RESID 106 (D): C 177.530 177.530 177.980 -0.450 RESID 106 (D): CA 56.730 56.730 56.217 0.513 RESID 106 (D): CB 40.680 40.680 40.921 -0.241 RESID 106 (D): H 8.790 8.790 8.763 0.027 RESID 107 (S): N 115.680 115.680 118.573 -2.893 RESID 107 (S): HA 4.380 4.380 4.262 0.118 RESID 107 (S): C 175.460 175.460 175.468 -0.008 RESID 107 (S): CA 60.430 60.430 60.840 -0.410 RESID 107 (S): CB 63.510 63.510 63.578 -0.068 RESID 107 (S): H 8.580 8.580 8.308 0.272 RESID 108 (R): N 121.410 121.410 116.135 5.275 RESID 108 (R): HA 4.540 4.540 4.542 -0.002 RESID 108 (R): C 175.990 175.990 174.819 1.171 RESID 108 (R): CA 55.240 55.240 54.443 0.797 RESID 108 (R): CB 31.610 31.610 29.946 1.664 RESID 108 (R): H 7.970 7.970 7.994 -0.024 RESID 109 (S): N 117.450 117.450 117.595 -0.145 RESID 109 (S): HA 4.680 4.680 4.973 -0.293 RESID 109 (S): C 172.110 172.110 173.597 -1.487 RESID 109 (S): CA 58.770 58.770 57.342 1.428 RESID 109 (S): CB 63.880 63.880 64.264 -0.384 RESID 109 (S): H 7.580 7.580 7.636 -0.056 RESID 110 (I): N 121.550 121.550 127.219 -5.669 RESID 110 (I): HA 4.490 4.490 4.753 -0.263 RESID 110 (I): C 173.970 173.970 175.038 -1.068 RESID 110 (I): CA 58.930 58.930 57.878 1.052 RESID 110 (I): CB 41.290 41.290 37.300 3.990 RESID 110 (I): H 8.510 8.510 9.082 -0.572 RESID 111 (A): N 128.620 128.620 131.467 -2.847 RESID 111 (A): HA 4.760 4.760 4.422 0.338 RESID 111 (A): C 174.560 174.560 177.065 -2.505 RESID 111 (A): CA 50.460 50.460 51.516 -1.056 RESID 111 (A): CB 21.070 21.070 18.728 2.342 RESID 111 (A): H 9.360 9.360 8.659 0.701 RESID 112 (I): N 122.810 122.810 128.156 -5.346 RESID 112 (I): HA 4.790 4.790 4.810 -0.020 RESID 112 (I): C 174.950 174.950 175.208 -0.258 RESID 112 (I): CA 60.140 60.140 60.129 0.011 RESID 112 (I): CB 36.580 36.580 36.446 0.134 RESID 112 (I): H 8.780 8.780 8.321 0.459 RESID 113 (I): N 127.380 127.380 127.600 -0.220 RESID 113 (I): HA 4.960 4.960 4.669 0.291 RESID 113 (I): C 175.110 175.110 174.888 0.222 RESID 113 (I): CA 58.600 58.600 59.063 -0.463 RESID 113 (I): CB 41.560 41.560 39.417 2.143 RESID 113 (I): H 9.170 9.170 9.065 0.105 RESID 114 (S): N 122.170 122.170 118.201 3.969 RESID 114 (S): HA 5.710 5.710 5.117 0.593 RESID 114 (S): C 173.950 173.950 173.063 0.887 RESID 114 (S): CA 56.780 56.780 56.442 0.338 RESID 114 (S): CB 64.680 64.680 65.347 -0.667 RESID 114 (S): H 9.570 9.570 9.379 0.191 RESID 115 (K): N 126.260 126.260 127.081 -0.821 RESID 115 (K): HA 4.620 4.620 4.511 0.109 RESID 115 (K): C 175.970 175.970 176.242 -0.272 RESID 115 (K): CA 56.030 56.030 55.602 0.428 RESID 115 (K): CB 35.820 35.820 32.394 3.426 RESID 115 (K): H 9.030 9.030 7.996 1.034 RESID 116 (D): N 129.000 129.000 126.489 2.511 RESID 116 (D): HA 4.220 4.220 4.217 0.003 RESID 116 (D): C 174.890 174.890 175.640 -0.750 RESID 116 (D): CA 56.400 56.400 55.111 1.289 RESID 116 (D): CB 39.800 39.800 39.774 0.026 RESID 116 (D): H 9.690 9.690 9.023 0.667 RESID 117 (N): N 110.260 110.260 111.849 -1.589 RESID 117 (N): HA 4.170 4.170 4.192 -0.022 RESID 117 (N): C 173.570 173.570 173.499 0.071 RESID 117 (N): CA 54.820 54.820 53.690 1.130 RESID 117 (N): CB 38.340 38.340 38.242 0.098 RESID 117 (N): H 8.800 8.800 8.485 0.315 RESID 118 (E): N 120.640 120.640 119.232 1.408 RESID 118 (E): HA 4.430 4.430 4.539 -0.109 RESID 118 (E): C 173.810 173.810 175.572 -1.762 RESID 118 (E): CA 55.070 55.070 55.087 -0.016 RESID 118 (E): CB 32.780 32.780 29.768 3.012 RESID 118 (E): H 7.900 7.900 8.212 -0.312 RESID 119 (Q): N 120.410 120.410 125.496 -5.086 RESID 119 (Q): HA 4.840 4.840 4.951 -0.111 RESID 119 (Q): C 175.340 175.340 175.807 -0.467 RESID 119 (Q): CA 55.360 55.360 56.782 -1.422 RESID 119 (Q): CB 31.020 31.020 29.778 1.242 RESID 119 (Q): H 8.210 8.210 8.577 -0.367 RESID 120 (F): N 122.210 122.210 124.893 -2.683 RESID 120 (F): HA 4.680 4.680 4.965 -0.285 RESID 120 (F): C 174.160 174.160 173.342 0.818 RESID 120 (F): CA 56.980 56.980 56.532 0.448 RESID 120 (F): CB 42.440 42.440 44.149 -1.709 RESID 120 (F): H 9.230 9.230 9.178 0.052 RESID 121 (S): N 118.370 118.370 119.929 -1.559 RESID 121 (S): HA 5.430 5.430 4.656 0.774 RESID 121 (S): C 175.880 175.880 173.713 2.167 RESID 121 (S): CA 57.360 57.360 57.439 -0.079 RESID 121 (S): CB 64.460 64.460 63.518 0.942 RESID 121 (S): H 8.920 8.920 7.486 1.434 RESID 122 (R): N 126.630 126.630 125.814 0.816 RESID 122 (R): HA 4.870 4.870 4.817 0.053 RESID 122 (R): C 173.790 173.790 176.197 -2.407 RESID 122 (R): CA 53.120 53.120 53.957 -0.837 RESID 122 (R): CB 37.460 37.460 32.498 4.962 RESID 122 (R): H 9.490 9.490 8.890 0.600 RESID 123 (G): N 109.060 109.060 107.513 1.547 RESID 123 (G): C 172.860 172.860 174.118 -1.258 RESID 123 (G): CA 42.430 42.430 44.658 -2.228 RESID 123 (G): H 8.870 8.870 8.402 0.468 RESID 124 (V): N 116.700 116.700 119.259 -2.559 RESID 124 (V): HA 3.360 3.360 3.786 -0.426 RESID 124 (V): C 176.760 176.760 175.413 1.347 RESID 124 (V): CA 64.840 64.840 63.373 1.467 RESID 124 (V): CB 31.610 31.610 29.963 1.647 RESID 124 (V): H 8.540 8.540 8.409 0.131 RESID 125 (N): N 117.960 117.960 116.038 1.922 RESID 125 (N): HA 4.320 4.320 4.756 -0.436 RESID 125 (N): C 174.560 174.560 173.812 0.748 RESID 125 (N): CA 55.690 55.690 53.147 2.543 RESID 125 (N): CB 37.170 37.170 39.077 -1.907 RESID 125 (N): H 9.020 9.020 8.189 0.831 RESID 126 (E): N 117.950 117.950 119.335 -1.385 RESID 126 (E): HA 4.570 4.570 4.647 -0.077 RESID 126 (E): C 175.190 175.190 174.588 0.602 RESID 126 (E): CA 56.190 56.190 55.236 0.953 RESID 126 (E): CB 32.190 32.190 33.916 -1.726 RESID 126 (E): H 7.670 7.670 7.799 -0.129 RESID 127 (E): N 118.510 118.510 123.815 -5.305 RESID 127 (E): HA 5.110 5.110 4.664 0.446 RESID 127 (E): C 177.920 177.920 176.054 1.866 RESID 127 (E): CA 55.150 55.150 55.584 -0.434 RESID 127 (E): CB 31.310 31.310 31.134 0.176 RESID 127 (E): H 8.560 8.560 8.776 -0.216 RESID 128 (V): N 113.770 113.770 123.665 -9.895 RESID 128 (V): HA 4.030 4.030 4.028 0.002 RESID 128 (V): CA 59.640 59.640 62.615 -2.975 RESID 128 (V): CB 31.310 31.310 32.426 -1.116 RESID 128 (V): H 7.910 7.910 8.518 -0.608 RESID 129 (P): HA 3.980 3.980 4.350 -0.370 RESID 129 (P): C 176.210 176.210 176.549 -0.339 RESID 129 (P): CA 62.630 62.630 63.886 -1.256 RESID 129 (P): CB 30.730 30.730 32.000 -1.270 RESID 130 (G): N 106.860 106.860 110.332 -3.472 RESID 130 (G): C 173.280 173.280 173.281 -0.001 RESID 130 (G): CA 45.680 45.680 44.794 0.886 RESID 130 (G): H 7.970 7.970 8.391 -0.421 RESID 131 (Y): N 114.580 114.580 120.901 -6.321 RESID 131 (Y): HA 4.760 4.760 4.688 0.072 RESID 131 (Y): C 174.560 174.560 175.157 -0.597 RESID 131 (Y): CA 56.520 56.520 55.860 0.660 RESID 131 (Y): CB 43.610 43.610 40.227 3.383 RESID 131 (Y): H 7.140 7.140 7.305 -0.165 RESID 132 (N): N 119.040 119.040 124.012 -4.972 RESID 132 (N): HA 4.900 4.900 4.525 0.375 RESID 132 (N): C 174.710 174.710 173.932 0.778 RESID 132 (N): CA 52.040 52.040 53.465 -1.425 RESID 132 (N): CB 36.870 36.870 37.052 -0.182 RESID 132 (N): H 8.860 8.860 8.905 -0.045 RESID 133 (A): N 122.260 122.260 123.472 -1.212 RESID 133 (A): HA 5.090 5.090 4.614 0.476 RESID 133 (A): C 174.950 174.950 176.719 -1.769 RESID 133 (A): CA 50.880 50.880 50.670 0.210 RESID 133 (A): CB 20.780 20.780 19.551 1.229 RESID 133 (A): H 7.300 7.300 8.283 -0.983 RESID 134 (K): N 122.430 122.430 126.861 -4.431 RESID 134 (K): HA 4.680 4.680 4.609 0.071 RESID 134 (K): C 176.030 176.030 176.022 0.008 RESID 134 (K): CA 54.990 54.990 54.434 0.556 RESID 134 (K): CB 35.700 35.700 33.096 2.604 RESID 134 (K): H 8.350 8.350 8.591 -0.241 RESID 135 (I): N 124.520 124.520 128.869 -4.349 RESID 135 (I): HA 4.040 4.040 3.995 0.045 RESID 135 (I): C 176.230 176.230 175.913 0.317 RESID 135 (I): CA 62.550 62.550 62.813 -0.263 RESID 135 (I): CB 37.460 37.460 36.233 1.227 RESID 135 (I): H 8.720 8.720 9.205 -0.485 RESID 136 (V): N 124.580 124.580 127.196 -2.616 RESID 136 (V): HA 4.510 4.510 4.003 0.507 RESID 136 (V): C 176.090 176.090 176.190 -0.100 RESID 136 (V): CA 62.140 62.140 63.084 -0.944 RESID 136 (V): CB 33.070 33.070 32.089 0.981 RESID 136 (V): H 9.160 9.160 8.407 0.753 RESID 137 (S): N 113.070 113.070 113.432 -0.362 RESID 137 (S): HA 4.500 4.500 4.578 -0.078 RESID 137 (S): C 172.510 172.510 172.793 -0.283 RESID 137 (S): CA 58.150 58.150 57.864 0.286 RESID 137 (S): CB 64.680 64.680 65.483 -0.803 RESID 137 (S): H 7.440 7.440 7.550 -0.110 RESID 138 (I): N 126.300 126.300 127.119 -0.819 RESID 138 (I): HA 4.360 4.360 4.192 0.168 RESID 138 (I): C 174.020 174.020 175.392 -1.372 RESID 138 (I): CA 62.300 62.300 61.561 0.739 RESID 138 (I): CB 40.970 40.970 39.067 1.903 RESID 138 (I): H 8.940 8.940 8.686 0.254 RESID 139 (R): N 128.650 128.650 127.406 1.244 RESID 139 (R): HA 4.830 4.830 4.777 0.053 RESID 139 (R): CA 52.820 52.820 53.022 -0.202 RESID 139 (R): CB 31.020 31.020 30.208 0.812 RESID 139 (R): H 8.690 8.690 8.397 0.293 RESID 140 (P): HA 4.020 4.020 4.097 -0.077 RESID 140 (P): C 175.400 175.400 176.736 -1.336 RESID 140 (P): CA 65.850 65.850 65.692 0.158 RESID 140 (P): CB 31.900 31.900 31.804 0.096 RESID 141 (D): N 107.480 107.480 112.628 -5.148 RESID 141 (D): HA 4.640 4.640 4.708 -0.068 RESID 141 (D): C 176.210 176.210 174.609 1.601 RESID 141 (D): CA 52.160 52.160 52.696 -0.536 RESID 141 (D): CB 41.560 41.560 39.931 1.629 RESID 141 (D): H 7.880 7.880 8.513 -0.633 RESID 142 (R): N 116.320 116.320 119.756 -3.436 RESID 142 (R): HA 4.910 4.910 4.631 0.279 RESID 142 (R): C 172.740 172.740 173.612 -0.872 RESID 142 (R): CA 56.110 56.110 54.970 1.140 RESID 142 (R): CB 31.310 31.310 32.899 -1.589 RESID 142 (R): H 7.540 7.540 7.551 -0.011 RESID 143 (V): N 118.080 118.080 124.508 -6.428 RESID 143 (V): HA 4.860 4.860 4.844 0.016 RESID 143 (V): C 173.950 173.950 174.597 -0.647 RESID 143 (V): CA 59.640 59.640 60.438 -0.798 RESID 143 (V): CB 35.410 35.410 36.180 -0.770 RESID 143 (V): H 8.790 8.790 8.815 -0.025 RESID 144 (V): N 124.770 124.770 128.841 -4.071 RESID 144 (V): HA 4.520 4.520 4.777 -0.257 RESID 144 (V): C 174.710 174.710 175.595 -0.885 RESID 144 (V): CA 61.800 61.800 62.724 -0.924 RESID 144 (V): CB 32.780 32.780 30.960 1.820 RESID 144 (V): H 8.570 8.570 8.227 0.343 RESID 145 (L): N 126.970 126.970 124.372 2.598 RESID 145 (L): HA 5.410 5.410 5.609 -0.199 RESID 145 (L): C 175.560 175.560 175.845 -0.285 RESID 145 (L): CA 52.410 52.410 51.964 0.446 RESID 145 (L): CB 45.360 45.360 45.001 0.359 RESID 145 (L): H 9.530 9.530 8.987 0.543 RESID 146 (Q): N 121.300 121.300 121.176 0.124 RESID 146 (Q): HA 5.090 5.090 5.300 -0.210 RESID 146 (Q): C 175.110 175.110 174.807 0.303 RESID 146 (Q): CA 54.610 54.610 54.758 -0.148 RESID 146 (Q): CB 36.000 36.000 29.546 6.455 RESID 146 (Q): H 9.250 9.250 9.005 0.245 RESID 147 (Y): N 128.770 128.770 128.487 0.283 RESID 147 (Y): HA 4.910 4.910 4.848 0.062 RESID 147 (Y): C 173.950 173.950 174.872 -0.922 RESID 147 (Y): CA 56.404 56.404 57.172 -0.768 RESID 147 (Y): CB 41.270 41.270 42.100 -0.830 RESID 147 (Y): H 9.190 9.190 9.084 0.106 RESID 148 (Q): N 124.910 124.910 125.597 -0.687 RESID 148 (Q): HA 3.540 3.540 4.127 -0.587 RESID 148 (Q): C 175.820 175.820 175.771 0.049 RESID 148 (Q): CA 56.610 56.610 56.635 -0.025 RESID 148 (Q): CB 25.460 25.460 26.982 -1.522 RESID 148 (Q): H 9.160 9.160 9.557 -0.397 RESID 149 (G): N 103.460 103.460 102.022 1.438 RESID 149 (G): C 173.360 173.360 174.341 -0.981 RESID 149 (G): CA 45.300 45.300 45.269 0.031 RESID 149 (G): H 8.630 8.630 8.724 -0.094 RESID 150 (R): N 120.560 120.560 119.256 1.304 RESID 150 (R): HA 4.650 4.650 4.752 -0.102 RESID 150 (R): C 173.990 173.990 173.441 0.549 RESID 150 (R): CA 54.160 54.160 53.932 0.228 RESID 150 (R): CB 33.070 33.070 32.788 0.282 RESID 150 (R): H 7.800 7.800 7.537 0.263 RESID 151 (Y): N 118.850 118.850 119.984 -1.134 RESID 151 (Y): HA 5.850 5.850 5.952 -0.102 RESID 151 (Y): C 175.500 175.500 174.083 1.417 RESID 151 (Y): CA 56.480 56.480 56.034 0.446 RESID 151 (Y): CB 40.390 40.390 40.489 -0.099 RESID 151 (Y): H 8.020 8.020 8.475 -0.455 RESID 152 (E): N 118.590 118.590 123.045 -4.455 RESID 152 (E): HA 5.090 5.090 4.648 0.442 RESID 152 (E): C 174.850 174.850 174.759 0.091 RESID 152 (E): CA 54.570 54.570 53.788 0.782 RESID 152 (E): CB 33.950 33.950 34.676 -0.726 RESID 152 (E): H 9.100 9.100 8.238 0.862 RESID 153 (V): N 117.250 117.250 117.406 -0.156 RESID 153 (V): HA 5.040 5.040 4.429 0.611 RESID 153 (V): C 174.730 174.730 174.542 0.188 RESID 153 (V): CA 60.560 60.560 62.035 -1.475 RESID 153 (V): CB 35.700 35.700 31.411 4.289 RESID 153 (V): H 8.640 8.640 8.452 0.188 RESID 154 (L): N 129.430 129.430 129.347 0.083 RESID 154 (L): HA 4.790 4.790 4.815 -0.025 RESID 154 (L): C 174.970 174.970 176.406 -1.436 RESID 154 (L): CA 53.240 53.240 53.817 -0.577 RESID 154 (L): CB 44.480 44.480 44.073 0.407 RESID 154 (L): H 9.060 9.060 9.085 -0.025 RESID 155 (G): N 112.180 112.180 114.086 -1.906 RESID 155 (G): C 172.900 172.900 174.616 -1.716 RESID 155 (G): CA 43.810 43.810 44.049 -0.239 RESID 155 (G): H 8.790 8.790 8.512 0.278 RESID 156 (L): N 122.040 122.040 122.150 -0.110 RESID 156 (L): HA 3.740 3.740 4.073 -0.333 RESID 156 (L): C 176.740 176.740 175.845 0.895 RESID 156 (L): CA 54.730 54.730 55.820 -1.090 RESID 156 (L): CB 41.850 41.850 41.502 0.348 RESID 156 (L): H 7.680 7.680 7.346 0.334 N HA C CA CB H RESID 92 (T): 7.894 0.309 1.721 -1.070 -0.805 0.948 RESID 93 (L): 0.933 0.171 2.561 -1.087 -0.474 -0.384 RESID 94 (N): -0.547 0.344 0.192 -0.310 -2.200 -0.102 RESID 95 (L): 0.255 0.549 0.185 -3.022 4.155 0.099 RESID 96 (S): -2.305 0.185 -0.565 0.089 1.556 0.259 RESID 97 (L): -0.515 0.411 -3.033 -1.355 0.730 0.260 RESID 98 (T): 2.290 0.016 0.017 -0.170 -0.409 0.046 RESID 99 (G): -1.008 ----- ----- 0.171 ----- -0.242 RESID 100 (V): -3.885 0.235 -0.341 1.137 2.437 -0.271 RESID 101 (M): -0.257 0.026 -0.371 1.078 2.450 0.151 RESID 102 (A): 1.266 -0.609 -0.142 0.819 -0.288 0.570 RESID 103 (G): -0.971 ----- 0.373 -0.475 ----- 0.673 RESID 104 (D): -4.049 0.263 0.746 -1.041 0.213 -0.013 RESID 105 (D): -0.610 0.032 1.277 -1.983 1.110 -0.435 RESID 106 (D): 2.385 -0.115 -0.450 0.513 -0.241 0.027 RESID 107 (S): -2.893 0.118 -0.008 -0.410 -0.068 0.272 RESID 108 (R): 5.275 -0.002 1.171 0.797 1.664 -0.024 RESID 109 (S): -0.145 -0.293 -1.487 1.428 -0.384 -0.056 RESID 110 (I): -5.669 -0.263 -1.068 1.052 3.990 -0.572 RESID 111 (A): -2.847 0.338 -2.505 -1.056 2.342 0.701 RESID 112 (I): -5.346 -0.020 -0.258 0.011 0.134 0.459 RESID 113 (I): -0.220 0.291 0.222 -0.463 2.143 0.105 RESID 114 (S): 3.969 0.593 0.887 0.338 -0.667 0.191 RESID 115 (K): -0.821 0.109 -0.272 0.428 3.426 1.034 RESID 116 (D): 2.511 0.003 -0.750 1.289 0.026 0.667 RESID 117 (N): -1.589 -0.022 0.071 1.130 0.098 0.315 RESID 118 (E): 1.408 -0.109 -1.762 -0.016 3.012 -0.312 RESID 119 (Q): -5.086 -0.111 -0.467 -1.422 1.242 -0.367 RESID 120 (F): -2.683 -0.285 0.818 0.448 -1.709 0.052 RESID 121 (S): -1.559 0.774 2.167 -0.079 0.942 1.434 RESID 122 (R): 0.816 0.053 -2.407 -0.837 4.962 0.600 RESID 123 (G): 1.547 ----- -1.258 -2.228 ----- 0.468 RESID 124 (V): -2.559 -0.426 1.347 1.467 1.647 0.131 RESID 125 (N): 1.922 -0.436 0.748 2.543 -1.907 0.831 RESID 126 (E): -1.385 -0.077 0.602 0.953 -1.726 -0.129 RESID 127 (E): -5.305 0.446 1.866 -0.434 0.176 -0.216 RESID 128 (V): -9.895 0.002 ----- -2.975 -1.116 -0.608 RESID 129 (P): ----- -0.370 -0.339 -1.256 -1.270 ----- RESID 130 (G): -3.472 ----- -0.001 0.886 ----- -0.421 RESID 131 (Y): -6.321 0.072 -0.597 0.660 3.383 -0.165 RESID 132 (N): -4.972 0.375 0.778 -1.425 -0.182 -0.045 RESID 133 (A): -1.212 0.476 -1.769 0.210 1.229 -0.983 RESID 134 (K): -4.431 0.071 0.008 0.556 2.604 -0.241 RESID 135 (I): -4.349 0.045 0.317 -0.263 1.227 -0.485 RESID 136 (V): -2.616 0.507 -0.100 -0.944 0.981 0.753 RESID 137 (S): -0.362 -0.078 -0.283 0.286 -0.803 -0.110 RESID 138 (I): -0.819 0.168 -1.372 0.739 1.903 0.254 RESID 139 (R): 1.244 0.053 ----- -0.202 0.812 0.293 RESID 140 (P): ----- -0.077 -1.336 0.158 0.096 ----- RESID 141 (D): -5.148 -0.068 1.601 -0.536 1.629 -0.633 RESID 142 (R): -3.436 0.279 -0.872 1.140 -1.589 -0.011 RESID 143 (V): -6.428 0.016 -0.647 -0.798 -0.770 -0.025 RESID 144 (V): -4.071 -0.257 -0.885 -0.924 1.820 0.343 RESID 145 (L): 2.598 -0.199 -0.285 0.446 0.359 0.543 RESID 146 (Q): 0.124 -0.210 0.303 -0.148 6.455 0.245 RESID 147 (Y): 0.283 0.062 -0.922 -0.768 -0.830 0.106 RESID 148 (Q): -0.687 -0.587 0.049 -0.025 -1.522 -0.397 RESID 149 (G): 1.438 ----- -0.981 0.031 ----- -0.094 RESID 150 (R): 1.304 -0.102 0.549 0.228 0.282 0.263 RESID 151 (Y): -1.134 -0.102 1.417 0.446 -0.099 -0.455 RESID 152 (E): -4.455 0.442 0.091 0.782 -0.726 0.862 RESID 153 (V): -0.156 0.611 0.188 -1.475 4.289 0.188 RESID 154 (L): 0.083 -0.025 -1.436 -0.577 0.407 -0.025 RESID 155 (G): -1.906 ----- -1.716 -0.239 ----- 0.278 RESID 156 (L): -0.110 -0.333 0.895 -1.090 0.348 0.334 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 64 Average Difference: 1.184 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 72 Average Difference: -0.037 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 63 Average Difference: 0.088 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 66 Average Difference: 0.174 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.971 ppm Count: 60 Average Difference: -0.791 +/- 1.821 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 64 Average Difference: -0.113 +/- 0.452 ppm