============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 2 1.000 -19.264 -22.675 10.324 -99.200 -91.000 PHE 8 1.000 -8.604 -7.531 2.649 -99.200 -91.000 HIS 9 0.900 -12.994 -12.510 -1.759 -99.200 -91.000 HIS 13 0.900 0.300 -6.648 -11.653 -99.200 -91.000 PHE 23 1.000 -3.693 -7.824 1.051 -99.200 -91.000 TRP 27 1.040 5.567 -4.219 10.263 -99.200 -91.000 TRP6 27 1.020 3.498 -3.585 11.299 -99.200 -91.000 TYR 31 0.840 -0.918 6.143 -1.240 -99.200 -91.000 PHE 32 1.000 -6.901 2.544 1.310 -99.200 -91.000 PHE 34 1.000 -6.912 10.015 -9.069 -99.200 -91.000 HIS 36 0.900 -5.320 13.425 -15.182 -99.200 -91.000 PHE 68 1.000 -1.729 3.153 -6.157 -99.200 -91.000 TYR 84 0.840 0.700 4.807 -9.427 -99.200 -91.000 PHE 88 1.000 5.990 5.685 -6.351 -99.200 -91.000 HIS 89 0.900 10.047 -1.190 -3.599 -99.200 -91.000 HIS 107 0.900 -20.086 1.088 1.040 -99.200 -91.000 TYR 109 0.840 -9.358 -1.494 4.513 -99.200 -91.000 TYR 112 0.840 -11.869 11.444 4.609 -99.200 -91.000 TYR 113 0.840 -14.579 5.813 -1.655 -99.200 -91.000 TYR 124 0.840 -18.355 11.616 -12.831 -99.200 -91.000 HIS 128 0.900 -5.330 10.061 -3.331 -99.200 -91.000 TYR 133 0.840 -7.211 1.777 7.732 -99.200 -91.000 PHE 141 1.000 -6.909 -3.479 8.885 -99.200 -91.000 TYR 144 0.840 -7.825 5.958 11.336 -99.200 -91.000 TYR 145 0.840 -0.041 7.247 11.297 -99.200 -91.000 HIS 161 0.900 2.402 -2.822 16.756 -99.200 -91.000 PHE 165 1.000 6.605 -7.276 14.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rliA25 SER 97 H -0.29 0.15 -0.02 -0.55 8.46 7.75 2rliA25 SER 97 HA -0.10 -0.05 0.19 -0.75 4.49 3.78 2rliA25 SER 97 HB2 -0.10 -0.05 0.10 -0.04 3.95 3.86 2rliA25 SER 97 HB3 -0.06 0.13 -0.00 -0.04 3.93 3.95 2rliA25 PHE 98 H -0.10 0.09 0.09 -0.55 8.34 7.87 2rliA25 PHE 98 HA -0.01 0.06 0.75 -0.75 4.62 4.66 2rliA25 PHE 98 HB2 -0.01 0.00 0.10 -0.04 3.15 3.20 2rliA25 PHE 98 HB3 -0.01 -0.02 0.04 -0.04 3.06 3.03 2rliA25 PHE 98 HD2 -0.01 0.01 0.05 -0.04 7.28 7.29 2rliA25 PHE 98 HE2 -0.01 0.00 -0.00 -0.04 7.38 7.33 2rliA25 PHE 98 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 2rliA25 THR 99 H 0.12 0.03 0.09 -0.55 8.28 7.98 2rliA25 THR 99 HA 0.03 -0.01 0.24 -0.75 4.39 3.89 2rliA25 THR 99 HB 0.04 0.23 -0.11 -0.04 4.32 4.45 2rliA25 THR 99 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 2rliA25 GLY 100 H -0.01 0.13 -0.11 -0.55 8.43 7.89 2rliA25 GLY 100 HA2 -0.01 0.16 0.40 -0.51 4.01 4.05 2rliA25 GLY 100 HA3 -0.02 -0.01 0.42 -0.51 4.01 3.89 2rliA25 GLN 101 H -0.02 0.18 0.18 -0.55 8.47 8.27 2rliA25 GLN 101 HA -0.01 0.17 0.77 -0.75 4.36 4.54 2rliA25 GLN 101 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 2rliA25 GLN 101 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 2rliA25 GLN 101 HG2 0.04 0.02 0.07 -0.04 2.40 2.49 2rliA25 GLN 101 HG3 0.01 0.06 0.06 -0.04 2.39 2.48 2rliA25 GLN 101 HE21 0.01 0.01 0.05 -0.04 6.97 7.00 2rliA25 GLN 101 HE22 -0.00 -0.00 0.05 -0.04 7.69 7.69 2rliA25 GLY 102 H -0.02 0.13 0.10 -0.55 8.43 8.10 2rliA25 GLY 102 HA2 -0.04 0.00 0.30 -0.51 4.01 3.76 2rliA25 GLY 102 HA3 -0.04 0.06 0.29 -0.51 4.01 3.81 2rliA25 ASP 103 H -0.11 0.13 0.16 -0.55 8.40 8.03 2rliA25 ASP 103 HA -0.43 0.14 0.88 -0.75 4.63 4.46 2rliA25 ASP 103 HB2 -0.28 -0.13 0.09 -0.04 2.71 2.35 2rliA25 ASP 103 HB3 -0.18 0.07 0.03 -0.04 2.70 2.58 2rliA25 PHE 104 H -1.00 0.15 0.19 -0.55 8.34 7.13 2rliA25 PHE 104 HA -0.33 0.13 0.66 -0.75 4.62 4.33 2rliA25 PHE 104 HB2 -0.12 0.03 -0.06 -0.04 3.15 2.95 2rliA25 PHE 104 HB3 -0.15 0.09 -0.01 -0.04 3.06 2.95 2rliA25 PHE 104 HD2 -0.23 0.04 -0.18 -0.04 7.28 6.87 2rliA25 PHE 104 HE2 -1.00 0.06 -0.13 -0.04 7.38 6.27 2rliA25 PHE 104 HZ -0.78 0.08 -0.06 -0.04 7.32 6.51 2rliA25 HIS 105 H -0.06 0.21 0.13 -0.55 8.41 8.14 2rliA25 HIS 105 HA 0.08 0.26 0.93 -0.75 4.63 5.14 2rliA25 HIS 105 HB2 0.03 -0.04 0.12 -0.04 3.26 3.33 2rliA25 HIS 105 HB3 0.03 0.02 -0.03 -0.04 3.20 3.17 2rliA25 HIS 105 HD2 -0.05 0.08 -0.13 -0.04 6.97 6.82 2rliA25 HIS 105 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 2rliA25 LEU 106 H 0.23 0.58 0.29 -0.55 8.37 8.93 2rliA25 LEU 106 HA 0.12 0.13 0.76 -0.75 4.35 4.61 2rliA25 LEU 106 HB2 0.23 -0.01 -0.09 -0.04 1.64 1.73 2rliA25 LEU 106 HB3 0.14 0.03 -0.10 -0.04 1.64 1.66 2rliA25 LEU 106 HG 0.11 0.04 -0.21 -0.04 1.64 1.54 2rliA25 LEU 106 HD13 0.05 0.04 -0.23 -0.04 0.93 0.75 2rliA25 LEU 106 HD23 0.12 -0.00 -0.39 -0.04 0.89 0.58 2rliA25 LEU 107 H 0.08 0.69 0.36 -0.55 8.37 8.96 2rliA25 LEU 107 HA 0.05 0.12 0.99 -0.75 4.35 4.75 2rliA25 LEU 107 HB2 0.05 0.05 0.17 -0.04 1.64 1.87 2rliA25 LEU 107 HB3 0.03 -0.12 -0.03 -0.04 1.64 1.48 2rliA25 LEU 107 HG 0.03 0.14 0.01 -0.04 1.64 1.78 2rliA25 LEU 107 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 2rliA25 LEU 107 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.85 2rliA25 ASP 108 H -0.03 0.34 -0.03 -0.55 8.40 8.14 2rliA25 ASP 108 HA -0.05 0.23 0.64 -0.75 4.63 4.70 2rliA25 ASP 108 HB2 -0.32 0.03 -0.03 -0.04 2.71 2.35 2rliA25 ASP 108 HB3 -0.07 0.06 -0.12 -0.04 2.70 2.53 2rliA25 HIS 109 H 0.03 0.76 0.35 -0.55 8.41 9.01 2rliA25 HIS 109 HA 0.06 0.03 0.32 -0.75 4.63 4.29 2rliA25 HIS 109 HB2 0.04 -0.00 0.15 -0.04 3.26 3.41 2rliA25 HIS 109 HB3 0.05 0.02 0.05 -0.04 3.20 3.28 2rliA25 HIS 109 HD2 0.03 -0.02 -0.14 -0.04 6.97 6.79 2rliA25 HIS 109 HE1 0.03 0.13 -0.04 -0.04 7.75 7.82 2rliA25 ARG 110 H 0.02 0.09 -0.73 -0.55 8.46 7.28 2rliA25 ARG 110 HA 0.04 0.01 0.24 -0.75 4.34 3.88 2rliA25 ARG 110 HB2 0.08 -0.13 -0.18 -0.04 1.90 1.62 2rliA25 ARG 110 HB3 0.09 0.14 0.26 -0.04 1.80 2.25 2rliA25 ARG 110 HG2 0.05 0.05 0.14 -0.04 1.67 1.86 2rliA25 ARG 110 HG3 0.04 -0.03 0.06 -0.04 1.67 1.70 2rliA25 ARG 110 HD2 0.05 -0.08 0.01 -0.04 3.22 3.16 2rliA25 ARG 110 HD3 0.05 0.02 0.04 -0.04 3.22 3.28 2rliA25 GLY 111 H -0.01 0.48 -0.06 -0.55 8.43 8.28 2rliA25 GLY 111 HA2 0.09 0.09 0.60 -0.51 4.01 4.28 2rliA25 GLY 111 HA3 0.11 0.01 0.29 -0.51 4.01 3.91 2rliA25 ARG 112 H -0.08 0.24 0.09 -0.55 8.46 8.15 2rliA25 ARG 112 HA 0.00 0.11 0.16 -0.75 4.34 3.86 2rliA25 ARG 112 HB2 -0.01 0.16 0.02 -0.04 1.90 2.04 2rliA25 ARG 112 HB3 -0.02 0.00 0.07 -0.04 1.80 1.82 2rliA25 ARG 112 HG2 0.00 -0.09 0.20 -0.04 1.67 1.74 2rliA25 ARG 112 HG3 0.00 0.06 0.14 -0.04 1.67 1.84 2rliA25 ARG 112 HD2 0.00 0.02 0.06 -0.04 3.22 3.26 2rliA25 ARG 112 HD3 0.01 0.15 0.13 -0.04 3.22 3.47 2rliA25 ALA 113 H 0.01 0.39 0.24 -0.55 8.40 8.49 2rliA25 ALA 113 HA 0.04 -0.07 0.69 -0.75 4.34 4.25 2rliA25 ALA 113 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 2rliA25 ARG 114 H 0.14 0.69 0.35 -0.55 8.46 9.08 2rliA25 ARG 114 HA 0.12 0.10 0.72 -0.75 4.34 4.52 2rliA25 ARG 114 HB2 0.33 -0.03 -0.05 -0.04 1.90 2.10 2rliA25 ARG 114 HB3 0.46 0.09 -0.10 -0.04 1.80 2.20 2rliA25 ARG 114 HG2 0.01 0.07 -0.16 -0.04 1.67 1.55 2rliA25 ARG 114 HG3 0.08 0.04 0.04 -0.04 1.67 1.79 2rliA25 ARG 114 HD2 0.03 0.02 -0.51 -0.04 3.22 2.72 2rliA25 ARG 114 HD3 0.01 -0.07 -0.25 -0.04 3.22 2.88 2rliA25 CYS 115 H 0.12 0.12 0.17 -0.55 8.50 8.36 2rliA25 CYS 115 HA 0.08 0.47 0.96 -0.75 4.58 5.33 2rliA25 CYS 115 HB2 0.09 0.04 0.15 -0.04 2.97 3.20 2rliA25 CYS 115 HB3 0.09 0.03 0.04 -0.04 2.97 3.09 2rliA25 LYS 116 H -0.58 0.30 0.20 -0.55 8.42 7.78 2rliA25 LYS 116 HA -0.90 0.10 0.34 -0.75 4.32 3.11 2rliA25 LYS 116 HB2 -1.47 -0.11 0.24 -0.04 1.87 0.50 2rliA25 LYS 116 HB3 -0.48 -0.05 0.15 -0.04 1.79 1.37 2rliA25 LYS 116 HG2 -0.25 0.02 -0.19 -0.04 1.46 1.00 2rliA25 LYS 116 HG3 -0.37 0.03 0.06 -0.04 1.46 1.14 2rliA25 LYS 116 HD2 -0.26 0.03 0.07 -0.04 1.69 1.49 2rliA25 LYS 116 HD3 -0.27 -0.05 -0.15 -0.04 1.68 1.17 2rliA25 LYS 116 HE2 -0.11 0.04 0.01 -0.04 2.99 2.89 2rliA25 LYS 116 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.83 2rliA25 ALA 117 H -0.11 0.00 -0.35 -0.55 8.40 7.40 2rliA25 ALA 117 HA -0.03 0.18 0.51 -0.75 4.34 4.24 2rliA25 ALA 117 HB3 -0.02 0.01 0.04 -0.04 1.41 1.39 2rliA25 ASP 118 H 0.08 0.24 -0.14 -0.55 8.40 8.04 2rliA25 ASP 118 HA 0.06 0.11 0.32 -0.75 4.63 4.36 2rliA25 ASP 118 HB2 0.20 0.05 0.13 -0.04 2.71 3.05 2rliA25 ASP 118 HB3 0.07 0.07 0.09 -0.04 2.70 2.89 2rliA25 PHE 119 H 0.37 0.18 -0.44 -0.55 8.34 7.90 2rliA25 PHE 119 HA 0.06 0.06 0.38 -0.75 4.62 4.36 2rliA25 PHE 119 HB2 0.05 0.17 -0.01 -0.04 3.15 3.32 2rliA25 PHE 119 HB3 0.07 0.04 -0.08 -0.04 3.06 3.04 2rliA25 PHE 119 HD2 0.11 0.03 -0.15 -0.04 7.28 7.24 2rliA25 PHE 119 HE2 0.15 -0.04 -0.19 -0.04 7.38 7.26 2rliA25 PHE 119 HZ 0.14 -0.04 -0.18 -0.04 7.32 7.20 2rliA25 ARG 120 H 0.11 0.31 -0.49 -0.55 8.46 7.83 2rliA25 ARG 120 HA 0.05 0.07 0.08 -0.75 4.34 3.79 2rliA25 ARG 120 HB2 0.02 0.06 0.08 -0.04 1.90 2.01 2rliA25 ARG 120 HB3 0.01 0.02 -0.00 -0.04 1.80 1.79 2rliA25 ARG 120 HG2 -0.02 0.05 -0.24 -0.04 1.67 1.41 2rliA25 ARG 120 HG3 -0.02 -0.06 -0.17 -0.04 1.67 1.38 2rliA25 ARG 120 HD2 -0.04 0.13 -0.40 -0.04 3.22 2.87 2rliA25 ARG 120 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.06 2rliA25 GLY 121 H 0.04 0.19 -0.71 -0.55 8.43 7.41 2rliA25 GLY 121 HA2 0.02 0.08 0.42 -0.51 4.01 4.02 2rliA25 GLY 121 HA3 0.02 -0.02 0.22 -0.51 4.01 3.72 2rliA25 GLN 122 H 0.07 0.30 -0.16 -0.55 8.47 8.13 2rliA25 GLN 122 HA 0.10 0.13 0.61 -0.75 4.36 4.44 2rliA25 GLN 122 HB2 0.07 0.02 -0.48 -0.04 2.15 1.72 2rliA25 GLN 122 HB3 0.10 0.01 -0.21 -0.04 2.02 1.87 2rliA25 GLN 122 HG2 0.18 0.01 -0.07 -0.04 2.40 2.48 2rliA25 GLN 122 HG3 0.13 0.08 0.02 -0.04 2.39 2.58 2rliA25 GLN 122 HE21 0.06 0.08 -0.08 -0.04 6.97 6.99 2rliA25 GLN 122 HE22 0.06 -0.04 -0.10 -0.04 7.69 7.57 2rliA25 TRP 123 H 0.32 0.36 0.18 -0.55 7.97 8.28 2rliA25 TRP 123 HA 0.10 0.06 0.78 -0.75 4.62 4.81 2rliA25 TRP 123 HB2 0.04 0.29 0.24 -0.04 3.23 3.76 2rliA25 TRP 123 HB3 0.04 -0.10 -0.08 -0.04 3.23 3.05 2rliA25 TRP 123 HD1 -0.10 0.15 -0.11 -0.04 7.22 7.12 2rliA25 TRP 123 HE1 -0.33 0.03 -0.07 -0.04 10.20 9.79 2rliA25 TRP 123 HE3 0.08 0.23 -0.11 -0.04 7.59 7.75 2rliA25 TRP 123 HZ2 0.22 0.02 -0.10 -0.04 7.44 7.53 2rliA25 TRP 123 HZ3 0.02 -0.09 -0.36 -0.04 7.13 6.66 2rliA25 TRP 123 HH2 -0.22 -0.01 -0.10 -0.04 7.19 6.82 2rliA25 VAL 124 H 0.44 0.77 0.33 -0.55 8.24 9.23 2rliA25 VAL 124 HA 0.14 0.29 0.93 -0.75 4.13 4.74 2rliA25 VAL 124 HB 0.22 -0.04 0.09 -0.04 2.12 2.35 2rliA25 VAL 124 HG13 0.22 -0.03 -0.20 -0.04 0.97 0.92 2rliA25 VAL 124 HG23 0.15 0.02 -0.11 -0.04 0.95 0.98 2rliA25 LEU 125 H 0.07 0.74 0.22 -0.55 8.37 8.85 2rliA25 LEU 125 HA 0.05 0.27 0.98 -0.75 4.35 4.90 2rliA25 LEU 125 HB2 -0.09 0.01 -0.12 -0.04 1.64 1.39 2rliA25 LEU 125 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.56 2rliA25 LEU 125 HG -0.02 0.07 -0.07 -0.04 1.64 1.58 2rliA25 LEU 125 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.67 2rliA25 LEU 125 HD23 0.03 -0.01 -0.30 -0.04 0.89 0.57 2rliA25 MET 126 H 0.11 0.67 0.28 -0.55 8.47 8.98 2rliA25 MET 126 HA 0.03 0.14 0.76 -0.75 4.52 4.69 2rliA25 MET 126 HB2 0.19 -0.07 0.19 -0.04 2.15 2.43 2rliA25 MET 126 HB3 0.01 0.03 -0.02 -0.04 2.03 2.01 2rliA25 MET 126 HG2 0.26 0.00 -0.13 -0.04 2.63 2.73 2rliA25 MET 126 HG3 0.21 0.02 -0.18 -0.04 2.56 2.57 2rliA25 MET 126 HE3 -0.09 -0.00 -0.12 -0.04 2.10 1.85 2rliA25 TYR 127 H -0.08 0.67 0.42 -0.55 8.29 8.75 2rliA25 TYR 127 HA -0.44 0.15 0.82 -0.75 4.56 4.34 2rliA25 TYR 127 HB2 -0.13 0.02 -0.09 -0.04 3.06 2.82 2rliA25 TYR 127 HB3 -0.15 0.01 0.06 -0.04 2.98 2.86 2rliA25 TYR 127 HD2 -0.28 -0.03 -0.26 -0.04 7.15 6.54 2rliA25 TYR 127 HE2 0.06 -0.10 -0.17 -0.04 6.85 6.61 2rliA25 PHE 128 H -1.07 0.30 0.12 -0.55 8.34 7.14 2rliA25 PHE 128 HA -0.42 0.27 0.91 -0.75 4.62 4.62 2rliA25 PHE 128 HB2 -0.27 0.07 0.12 -0.04 3.15 3.03 2rliA25 PHE 128 HB3 -0.23 -0.02 0.04 -0.04 3.06 2.80 2rliA25 PHE 128 HD2 -0.15 0.13 -0.03 -0.04 7.28 7.19 2rliA25 PHE 128 HE2 0.01 0.05 -0.04 -0.04 7.38 7.35 2rliA25 PHE 128 HZ -0.37 -0.04 -0.10 -0.04 7.32 6.76 2rliA25 GLY 129 H -0.57 0.34 0.10 -0.55 8.43 7.76 2rliA25 GLY 129 HA2 -0.72 0.11 0.73 -0.51 4.01 3.62 2rliA25 GLY 129 HA3 -0.14 0.01 0.14 -0.51 4.01 3.50 2rliA25 PHE 130 H 0.50 0.26 0.19 -0.55 8.34 8.74 2rliA25 PHE 130 HA 0.27 0.03 0.42 -0.75 4.62 4.58 2rliA25 PHE 130 HB2 0.14 -0.12 0.16 -0.04 3.15 3.29 2rliA25 PHE 130 HB3 0.05 0.16 -0.17 -0.04 3.06 3.06 2rliA25 PHE 130 HD2 0.10 -0.14 0.05 -0.04 7.28 7.25 2rliA25 PHE 130 HE2 0.19 -0.06 0.01 -0.04 7.38 7.48 2rliA25 PHE 130 HZ 0.13 0.12 -0.01 -0.04 7.32 7.52 2rliA25 THR 131 H 0.31 0.06 0.11 -0.55 8.28 8.21 2rliA25 THR 131 HA 0.22 0.17 0.73 -0.75 4.39 4.75 2rliA25 THR 131 HB 0.31 0.01 0.05 -0.04 4.32 4.65 2rliA25 THR 131 HG23 0.10 0.00 -0.12 -0.04 1.22 1.16 2rliA25 HIS 132 H -0.00 0.19 0.10 -0.55 8.41 8.15 2rliA25 HIS 132 HA -0.11 0.08 0.30 -0.75 4.63 4.15 2rliA25 HIS 132 HB2 -0.13 -0.10 -0.19 -0.04 3.26 2.80 2rliA25 HIS 132 HB3 -0.36 0.12 0.16 -0.04 3.20 3.08 2rliA25 HIS 132 HD2 -0.05 0.00 0.05 -0.04 6.97 6.93 2rliA25 HIS 132 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 2rliA25 CYS 133 H -0.33 0.06 -0.78 -0.55 8.50 6.91 2rliA25 CYS 133 HA 0.00 0.07 0.42 -0.75 4.58 4.32 2rliA25 CYS 133 HB2 0.19 0.21 0.10 -0.04 2.97 3.43 2rliA25 CYS 133 HB3 0.12 0.01 0.02 -0.04 2.97 3.07 2rliA25 PRO 134 HA -0.08 0.22 0.47 -0.51 4.44 4.54 2rliA25 PRO 134 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 2rliA25 PRO 134 HB3 -0.05 0.10 0.13 -0.04 2.02 2.16 2rliA25 PRO 134 HG2 0.04 -0.13 0.20 -0.04 2.03 2.09 2rliA25 PRO 134 HG3 0.03 0.11 0.13 -0.04 2.03 2.26 2rliA25 PRO 134 HD2 0.13 -0.06 0.30 -0.04 3.68 4.00 2rliA25 PRO 134 HD3 0.05 0.26 0.25 -0.04 3.65 4.17 2rliA25 ASP 135 H 0.05 -0.12 0.13 -0.55 8.40 7.91 2rliA25 ASP 135 HA 0.03 0.13 0.23 -0.75 4.63 4.27 2rliA25 ASP 135 HB2 0.00 0.19 -0.17 -0.04 2.71 2.68 2rliA25 ASP 135 HB3 0.02 -0.02 -0.07 -0.04 2.70 2.58 2rliA25 ILE 136 H 0.11 -0.04 0.15 -0.55 8.25 7.92 2rliA25 ILE 136 HA 0.07 0.21 0.54 -0.75 4.18 4.23 2rliA25 ILE 136 HB 0.02 0.06 0.10 -0.04 1.89 2.03 2rliA25 ILE 136 HG12 -0.07 0.09 0.08 -0.04 1.49 1.54 2rliA25 ILE 136 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.15 2rliA25 ILE 136 HG23 0.06 -0.00 0.16 -0.04 0.93 1.11 2rliA25 ILE 136 HD13 0.01 0.01 0.11 -0.04 0.88 0.97 2rliA25 CYS 137 H 0.29 0.04 0.09 -0.55 8.50 8.37 2rliA25 CYS 137 HA 0.35 0.06 0.54 -0.75 4.58 4.78 2rliA25 CYS 137 HB2 0.39 0.01 0.11 -0.04 2.97 3.44 2rliA25 CYS 137 HB3 0.44 0.07 -0.03 -0.04 2.97 3.41 2rliA25 PRO 138 HA 0.33 0.08 0.33 -0.51 4.44 4.67 2rliA25 PRO 138 HB2 0.02 0.10 -0.01 -0.04 2.28 2.35 2rliA25 PRO 138 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 2rliA25 PRO 138 HG2 0.06 0.13 -0.18 -0.04 2.03 2.00 2rliA25 PRO 138 HG3 0.03 0.11 -0.12 -0.04 2.03 2.02 2rliA25 PRO 138 HD2 0.16 -0.23 -0.33 -0.04 3.68 3.24 2rliA25 PRO 138 HD3 0.19 0.15 -0.06 -0.04 3.65 3.89 2rliA25 ASP 139 H 0.11 0.07 -0.83 -0.55 8.40 7.20 2rliA25 ASP 139 HA 0.05 0.14 0.73 -0.75 4.63 4.79 2rliA25 ASP 139 HB2 0.05 0.09 0.29 -0.04 2.71 3.10 2rliA25 ASP 139 HB3 0.04 -0.05 0.14 -0.04 2.70 2.79 2rliA25 GLU 140 H 0.09 0.56 0.22 -0.55 8.60 8.94 2rliA25 GLU 140 HA 0.05 -0.01 0.19 -0.75 4.29 3.76 2rliA25 GLU 140 HB2 0.25 0.01 0.12 -0.04 2.09 2.43 2rliA25 GLU 140 HB3 0.17 -0.02 0.02 -0.04 1.99 2.12 2rliA25 GLU 140 HG2 0.08 0.09 0.19 -0.04 2.34 2.66 2rliA25 GLU 140 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 2rliA25 LEU 141 H 0.00 0.58 -0.07 -0.55 8.37 8.34 2rliA25 LEU 141 HA -0.34 0.04 0.43 -0.75 4.35 3.73 2rliA25 LEU 141 HB2 -0.47 -0.08 0.07 -0.04 1.64 1.12 2rliA25 LEU 141 HB3 -0.21 0.06 -0.01 -0.04 1.64 1.44 2rliA25 LEU 141 HG -1.01 -0.00 -0.13 -0.04 1.64 0.46 2rliA25 LEU 141 HD13 -0.66 0.01 -0.16 -0.04 0.93 0.09 2rliA25 LEU 141 HD23 -0.87 -0.01 -0.11 -0.04 0.89 -0.14 2rliA25 GLU 142 H 0.14 0.31 -0.14 -0.55 8.60 8.36 2rliA25 GLU 142 HA 0.19 0.06 0.48 -0.75 4.29 4.26 2rliA25 GLU 142 HB2 0.20 0.06 0.14 -0.04 2.09 2.45 2rliA25 GLU 142 HB3 0.08 0.07 0.06 -0.04 1.99 2.16 2rliA25 GLU 142 HG2 0.08 -0.11 0.10 -0.04 2.34 2.36 2rliA25 GLU 142 HG3 0.13 0.05 0.07 -0.04 2.34 2.54 2rliA25 LYS 143 H 0.03 0.54 -0.34 -0.55 8.42 8.09 2rliA25 LYS 143 HA 0.00 -0.00 0.21 -0.75 4.32 3.78 2rliA25 LYS 143 HB2 0.02 0.14 -0.18 -0.04 1.87 1.81 2rliA25 LYS 143 HB3 0.01 0.07 -0.05 -0.04 1.79 1.78 2rliA25 LYS 143 HG2 -0.02 -0.16 -0.05 -0.04 1.46 1.19 2rliA25 LYS 143 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2rliA25 LYS 143 HD2 -0.02 -0.07 0.12 -0.04 1.69 1.68 2rliA25 LYS 143 HD3 0.00 0.04 -0.02 -0.04 1.68 1.67 2rliA25 LYS 143 HE2 0.02 -0.06 -0.16 -0.04 2.99 2.75 2rliA25 LYS 143 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 2rliA25 LEU 144 H -0.02 0.54 -0.14 -0.55 8.37 8.20 2rliA25 LEU 144 HA -0.04 0.03 0.78 -0.75 4.35 4.37 2rliA25 LEU 144 HB2 -0.04 -0.02 0.01 -0.04 1.64 1.55 2rliA25 LEU 144 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 2rliA25 LEU 144 HG -0.09 0.17 0.23 -0.04 1.64 1.91 2rliA25 LEU 144 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.67 2rliA25 LEU 144 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.77 2rliA25 VAL 145 H -0.06 0.67 -0.04 -0.55 8.24 8.27 2rliA25 VAL 145 HA -0.10 -0.00 0.23 -0.75 4.13 3.51 2rliA25 VAL 145 HB 0.02 0.03 0.19 -0.04 2.12 2.32 2rliA25 VAL 145 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.84 2rliA25 VAL 145 HG23 -0.18 0.00 -0.01 -0.04 0.95 0.71 2rliA25 GLN 146 H -0.00 0.75 -0.07 -0.55 8.47 8.60 2rliA25 GLN 146 HA -0.00 0.04 0.51 -0.75 4.36 4.16 2rliA25 GLN 146 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 2rliA25 GLN 146 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.01 2rliA25 GLN 146 HG2 0.02 0.20 0.03 -0.04 2.40 2.61 2rliA25 GLN 146 HG3 0.00 -0.06 0.00 -0.04 2.39 2.30 2rliA25 GLN 146 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2rliA25 GLN 146 HE22 0.01 0.02 0.00 -0.04 7.69 7.69 2rliA25 VAL 147 H -0.03 0.35 -0.34 -0.55 8.24 7.67 2rliA25 VAL 147 HA -0.03 0.03 0.57 -0.75 4.13 3.95 2rliA25 VAL 147 HB -0.05 0.13 0.13 -0.04 2.12 2.29 2rliA25 VAL 147 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 2rliA25 VAL 147 HG23 -0.04 0.01 0.11 -0.04 0.95 0.99 2rliA25 VAL 148 H -0.06 0.46 -0.08 -0.55 8.24 8.01 2rliA25 VAL 148 HA -0.05 0.02 0.44 -0.75 4.13 3.79 2rliA25 VAL 148 HB -0.10 0.11 0.16 -0.04 2.12 2.24 2rliA25 VAL 148 HG13 -0.06 0.00 -0.02 -0.04 0.97 0.85 2rliA25 VAL 148 HG23 -0.09 0.00 -0.12 -0.04 0.95 0.70 2rliA25 ARG 149 H -0.02 0.56 -0.09 -0.55 8.46 8.36 2rliA25 ARG 149 HA 0.03 0.03 0.29 -0.75 4.34 3.94 2rliA25 ARG 149 HB2 0.01 0.02 0.16 -0.04 1.90 2.06 2rliA25 ARG 149 HB3 0.03 -0.03 0.08 -0.04 1.80 1.84 2rliA25 ARG 149 HG2 0.05 -0.02 0.02 -0.04 1.67 1.68 2rliA25 ARG 149 HG3 0.01 0.15 0.01 -0.04 1.67 1.80 2rliA25 ARG 149 HD2 0.08 -0.01 0.02 -0.04 3.22 3.26 2rliA25 ARG 149 HD3 0.11 0.01 0.00 -0.04 3.22 3.31 2rliA25 GLN 150 H -0.00 0.44 -0.20 -0.55 8.47 8.16 2rliA25 GLN 150 HA 0.01 -0.01 0.49 -0.75 4.36 4.09 2rliA25 GLN 150 HB2 -0.01 0.11 0.20 -0.04 2.15 2.41 2rliA25 GLN 150 HB3 -0.00 -0.04 0.01 -0.04 2.02 1.95 2rliA25 GLN 150 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.35 2rliA25 GLN 150 HG3 -0.00 0.06 0.08 -0.04 2.39 2.49 2rliA25 GLN 150 HE21 -0.01 0.38 -0.30 -0.04 6.97 7.00 2rliA25 GLN 150 HE22 -0.01 -0.14 -0.12 -0.04 7.69 7.37 2rliA25 LEU 151 H -0.01 0.54 -0.08 -0.55 8.37 8.28 2rliA25 LEU 151 HA 0.01 -0.01 0.32 -0.75 4.35 3.90 2rliA25 LEU 151 HB2 -0.02 0.03 0.15 -0.04 1.64 1.76 2rliA25 LEU 151 HB3 0.01 0.08 -0.01 -0.04 1.64 1.68 2rliA25 LEU 151 HG -0.03 0.04 0.03 -0.04 1.64 1.64 2rliA25 LEU 151 HD13 -0.09 -0.04 -0.14 -0.04 0.93 0.63 2rliA25 LEU 151 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2rliA25 GLU 152 H 0.02 0.53 -0.09 -0.55 8.60 8.51 2rliA25 GLU 152 HA 0.04 0.04 0.47 -0.75 4.29 4.09 2rliA25 GLU 152 HB2 0.04 0.05 0.16 -0.04 2.09 2.30 2rliA25 GLU 152 HB3 0.05 -0.07 0.06 -0.04 1.99 1.99 2rliA25 GLU 152 HG2 0.04 0.05 0.12 -0.04 2.34 2.50 2rliA25 GLU 152 HG3 0.06 -0.08 -0.04 -0.04 2.34 2.25 2rliA25 ALA 153 H 0.02 0.43 -0.11 -0.55 8.40 8.20 2rliA25 ALA 153 HA 0.02 -0.05 0.28 -0.75 4.34 3.84 2rliA25 ALA 153 HB3 0.02 -0.05 0.11 -0.04 1.41 1.45 2rliA25 GLU 154 H 0.02 0.60 -0.05 -0.55 8.60 8.61 2rliA25 GLU 154 HA 0.01 -0.11 0.37 -0.75 4.29 3.81 2rliA25 GLU 154 HB2 0.02 0.19 0.03 -0.04 2.09 2.28 2rliA25 GLU 154 HB3 0.01 -0.06 -0.12 -0.04 1.99 1.79 2rliA25 GLU 154 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 2rliA25 GLU 154 HG3 0.01 -0.08 -0.15 -0.04 2.34 2.07 2rliA25 PRO 155 HA 0.02 0.12 0.22 -0.51 4.44 4.28 2rliA25 PRO 155 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 2rliA25 PRO 155 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 2rliA25 PRO 155 HG2 0.01 -0.01 0.16 -0.04 2.03 2.15 2rliA25 PRO 155 HG3 0.01 -0.04 0.11 -0.04 2.03 2.07 2rliA25 PRO 155 HD2 0.01 0.02 0.15 -0.04 3.68 3.83 2rliA25 PRO 155 HD3 0.01 0.12 0.23 -0.04 3.65 3.97 2rliA25 GLY 156 H 0.02 0.24 0.27 -0.55 8.43 8.42 2rliA25 GLY 156 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 2rliA25 GLY 156 HA3 0.03 -0.03 0.80 -0.51 4.01 4.30 2rliA25 LEU 157 H 0.04 -0.04 0.05 -0.55 8.37 7.87 2rliA25 LEU 157 HA 0.04 -0.08 0.31 -0.75 4.35 3.86 2rliA25 LEU 157 HB2 0.03 0.43 -0.19 -0.04 1.64 1.87 2rliA25 LEU 157 HB3 0.03 0.04 0.03 -0.04 1.64 1.71 2rliA25 LEU 157 HG 0.02 -0.08 -0.03 -0.04 1.64 1.51 2rliA25 LEU 157 HD13 0.02 -0.01 -0.38 -0.04 0.93 0.51 2rliA25 LEU 157 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2rliA25 PRO 158 HA 0.10 0.11 0.64 -0.51 4.44 4.77 2rliA25 PRO 158 HB2 0.15 0.07 0.01 -0.04 2.28 2.47 2rliA25 PRO 158 HB3 0.14 -0.04 0.08 -0.04 2.02 2.17 2rliA25 PRO 158 HG2 0.09 0.01 0.05 -0.04 2.03 2.13 2rliA25 PRO 158 HG3 -0.48 -0.02 0.03 -0.04 2.03 1.52 2rliA25 PRO 158 HD2 0.00 0.08 0.18 -0.04 3.68 3.91 2rliA25 PRO 158 HD3 0.01 0.06 0.12 -0.04 3.65 3.80 2rliA25 PRO 159 HA 0.09 0.16 0.53 -0.51 4.44 4.71 2rliA25 PRO 159 HB2 0.09 -0.02 0.01 -0.04 2.28 2.31 2rliA25 PRO 159 HB3 0.07 0.10 0.12 -0.04 2.02 2.27 2rliA25 PRO 159 HG2 0.10 -0.04 0.08 -0.04 2.03 2.12 2rliA25 PRO 159 HG3 0.07 0.04 0.10 -0.04 2.03 2.19 2rliA25 PRO 159 HD2 0.10 0.01 0.29 -0.04 3.68 4.04 2rliA25 PRO 159 HD3 0.08 0.28 0.25 -0.04 3.65 4.21 2rliA25 VAL 160 H 0.08 0.21 0.13 -0.55 8.24 8.11 2rliA25 VAL 160 HA 0.20 0.12 0.82 -0.75 4.13 4.52 2rliA25 VAL 160 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 2rliA25 VAL 160 HG13 -0.10 -0.03 -0.29 -0.04 0.97 0.51 2rliA25 VAL 160 HG23 -0.00 0.04 -0.25 -0.04 0.95 0.70 2rliA25 GLN 161 H 0.13 0.76 0.21 -0.55 8.47 9.02 2rliA25 GLN 161 HA 0.05 0.23 0.78 -0.75 4.36 4.67 2rliA25 GLN 161 HB2 0.06 -0.02 -0.06 -0.04 2.15 2.09 2rliA25 GLN 161 HB3 0.06 0.01 0.14 -0.04 2.02 2.19 2rliA25 GLN 161 HG2 -0.02 -0.06 -0.13 -0.04 2.40 2.14 2rliA25 GLN 161 HG3 -0.00 -0.07 -0.35 -0.04 2.39 1.92 2rliA25 GLN 161 HE21 0.04 0.32 -0.03 -0.04 6.97 7.26 2rliA25 GLN 161 HE22 0.11 0.57 0.12 -0.04 7.69 8.45 2rliA25 PRO 162 HA -0.00 0.15 0.83 -0.51 4.44 4.90 2rliA25 PRO 162 HB2 -0.09 -0.04 -0.04 -0.04 2.28 2.07 2rliA25 PRO 162 HB3 -0.08 -0.03 0.04 -0.04 2.02 1.90 2rliA25 PRO 162 HG2 -0.11 0.04 0.13 -0.04 2.03 2.05 2rliA25 PRO 162 HG3 -0.20 -0.01 0.04 -0.04 2.03 1.82 2rliA25 PRO 162 HD2 -0.01 0.22 0.33 -0.04 3.68 4.18 2rliA25 PRO 162 HD3 -0.05 0.14 -0.04 -0.04 3.65 3.65 2rliA25 VAL 163 H 0.04 0.78 0.40 -0.55 8.24 8.90 2rliA25 VAL 163 HA 0.06 0.13 0.84 -0.75 4.13 4.41 2rliA25 VAL 163 HB 0.08 -0.04 -0.07 -0.04 2.12 2.05 2rliA25 VAL 163 HG13 -0.11 0.03 -0.18 -0.04 0.97 0.67 2rliA25 VAL 163 HG23 0.17 -0.00 -0.09 -0.04 0.95 0.99 2rliA25 PHE 164 H 0.19 0.44 0.23 -0.55 8.34 8.64 2rliA25 PHE 164 HA 0.06 0.16 0.79 -0.75 4.62 4.88 2rliA25 PHE 164 HB2 -0.11 0.05 -0.05 -0.04 3.15 3.00 2rliA25 PHE 164 HB3 -0.07 -0.02 0.15 -0.04 3.06 3.09 2rliA25 PHE 164 HD2 -0.16 -0.02 -0.20 -0.04 7.28 6.85 2rliA25 PHE 164 HE2 -0.09 -0.04 -0.20 -0.04 7.38 7.00 2rliA25 PHE 164 HZ -0.20 -0.10 -0.40 -0.04 7.32 6.58 2rliA25 ILE 165 H -0.11 0.81 0.28 -0.55 8.25 8.68 2rliA25 ILE 165 HA 0.12 0.13 1.04 -0.75 4.18 4.72 2rliA25 ILE 165 HB 0.34 0.01 0.18 -0.04 1.89 2.38 2rliA25 ILE 165 HG12 0.13 0.06 -0.02 -0.04 1.49 1.63 2rliA25 ILE 165 HG13 0.32 0.00 -0.07 -0.04 1.21 1.43 2rliA25 ILE 165 HG23 0.08 0.01 -0.06 -0.04 0.93 0.92 2rliA25 ILE 165 HD13 0.26 -0.02 -0.24 -0.04 0.88 0.83 2rliA25 THR 166 H 0.14 0.31 0.09 -0.55 8.28 8.26 2rliA25 THR 166 HA 0.02 0.03 0.33 -0.75 4.39 4.00 2rliA25 THR 166 HB 0.12 0.03 0.08 -0.04 4.32 4.52 2rliA25 THR 166 HG23 0.17 -0.04 0.04 -0.04 1.22 1.35 2rliA25 VAL 167 H -0.02 0.57 0.29 -0.55 8.24 8.53 2rliA25 VAL 167 HA -0.05 0.13 0.71 -0.75 4.13 4.17 2rliA25 VAL 167 HB -0.14 0.18 -0.01 -0.04 2.12 2.10 2rliA25 VAL 167 HG13 -0.17 -0.03 0.04 -0.04 0.97 0.76 2rliA25 VAL 167 HG23 -0.05 0.01 0.04 -0.04 0.95 0.91 2rliA25 ASP 168 H 0.06 0.26 -0.05 -0.55 8.40 8.12 2rliA25 ASP 168 HA 0.07 0.22 0.58 -0.75 4.63 4.75 2rliA25 ASP 168 HB2 0.38 0.18 0.11 -0.04 2.71 3.34 2rliA25 ASP 168 HB3 0.24 -0.08 0.14 -0.04 2.70 2.96 2rliA25 PRO 169 HA 0.06 0.19 0.75 -0.51 4.44 4.93 2rliA25 PRO 169 HB2 0.05 0.07 0.02 -0.04 2.28 2.37 2rliA25 PRO 169 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 2rliA25 PRO 169 HG2 0.02 0.10 0.01 -0.04 2.03 2.11 2rliA25 PRO 169 HG3 0.02 0.05 -0.09 -0.04 2.03 1.96 2rliA25 PRO 169 HD2 0.04 0.13 0.16 -0.04 3.68 3.97 2rliA25 PRO 169 HD3 0.02 0.19 0.04 -0.04 3.65 3.86 2rliA25 GLU 170 H 0.10 0.03 0.01 -0.55 8.60 8.20 2rliA25 GLU 170 HA 0.07 0.19 0.61 -0.75 4.29 4.41 2rliA25 GLU 170 HB2 0.10 0.03 0.12 -0.04 2.09 2.29 2rliA25 GLU 170 HB3 0.09 -0.06 0.05 -0.04 1.99 2.02 2rliA25 GLU 170 HG2 0.05 0.03 0.01 -0.04 2.34 2.38 2rliA25 GLU 170 HG3 0.08 0.04 0.04 -0.04 2.34 2.46 2rliA25 ARG 171 H 0.10 -0.12 -0.00 -0.55 8.46 7.88 2rliA25 ARG 171 HA 0.05 0.23 0.75 -0.75 4.34 4.62 2rliA25 ARG 171 HB2 0.04 -0.03 -0.08 -0.04 1.90 1.79 2rliA25 ARG 171 HB3 0.04 -0.02 -0.04 -0.04 1.80 1.74 2rliA25 ARG 171 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 2rliA25 ARG 171 HG3 0.01 0.05 0.07 -0.04 1.67 1.77 2rliA25 ARG 171 HD2 0.02 -0.18 -0.57 -0.04 3.22 2.45 2rliA25 ARG 171 HD3 -0.05 0.00 -0.11 -0.04 3.22 3.02 2rliA25 ASP 172 H 0.12 -0.02 0.01 -0.55 8.40 7.96 2rliA25 ASP 172 HA 0.11 0.09 0.50 -0.75 4.63 4.58 2rliA25 ASP 172 HB2 0.16 0.06 0.19 -0.04 2.71 3.08 2rliA25 ASP 172 HB3 0.15 0.06 0.20 -0.04 2.70 3.07 2rliA25 ASP 173 H 0.07 0.63 -0.31 -0.55 8.40 8.24 2rliA25 ASP 173 HA 0.07 0.16 0.57 -0.75 4.63 4.67 2rliA25 ASP 173 HB2 0.05 0.08 -0.04 -0.04 2.71 2.77 2rliA25 ASP 173 HB3 0.05 0.05 0.05 -0.04 2.70 2.81 2rliA25 VAL 174 H 0.06 0.20 0.11 -0.55 8.24 8.06 2rliA25 VAL 174 HA 0.09 0.09 0.28 -0.75 4.13 3.83 2rliA25 VAL 174 HB 0.04 -0.07 0.15 -0.04 2.12 2.20 2rliA25 VAL 174 HG13 0.05 0.07 -0.03 -0.04 0.97 1.01 2rliA25 VAL 174 HG23 0.07 0.03 0.02 -0.04 0.95 1.03 2rliA25 GLU 175 H 0.03 0.09 -0.12 -0.55 8.60 8.06 2rliA25 GLU 175 HA 0.00 0.12 0.35 -0.75 4.29 4.01 2rliA25 GLU 175 HB2 0.02 -0.00 0.09 -0.04 2.09 2.15 2rliA25 GLU 175 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 2rliA25 GLU 175 HG2 0.00 0.02 0.02 -0.04 2.34 2.33 2rliA25 GLU 175 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 2rliA25 ALA 176 H 0.04 0.23 -0.25 -0.55 8.40 7.88 2rliA25 ALA 176 HA 0.04 0.10 0.63 -0.75 4.34 4.36 2rliA25 ALA 176 HB3 0.07 -0.01 0.13 -0.04 1.41 1.57 2rliA25 MET 177 H 0.08 0.59 -0.05 -0.55 8.47 8.53 2rliA25 MET 177 HA 0.09 -0.03 0.24 -0.75 4.52 4.07 2rliA25 MET 177 HB2 0.11 0.08 -0.06 -0.04 2.15 2.23 2rliA25 MET 177 HB3 0.11 -0.02 -0.01 -0.04 2.03 2.07 2rliA25 MET 177 HG2 0.11 -0.07 -0.06 -0.04 2.63 2.56 2rliA25 MET 177 HG3 0.12 0.09 -0.02 -0.04 2.56 2.71 2rliA25 MET 177 HE3 -0.19 -0.00 -0.05 -0.04 2.10 1.82 2rliA25 ALA 178 H 0.01 0.60 -0.14 -0.55 8.40 8.32 2rliA25 ALA 178 HA -0.19 0.00 0.42 -0.75 4.34 3.82 2rliA25 ALA 178 HB3 -0.16 0.03 0.09 -0.04 1.41 1.33 2rliA25 ARG 179 H 0.01 0.30 -0.36 -0.55 8.46 7.85 2rliA25 ARG 179 HA -0.01 0.06 0.54 -0.75 4.34 4.17 2rliA25 ARG 179 HB2 0.01 0.14 0.21 -0.04 1.90 2.21 2rliA25 ARG 179 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2rliA25 ARG 179 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 2rliA25 ARG 179 HG3 -0.02 0.01 0.05 -0.04 1.67 1.68 2rliA25 ARG 179 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 2rliA25 ARG 179 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 2rliA25 TYR 180 H 0.12 0.51 -0.05 -0.55 8.29 8.32 2rliA25 TYR 180 HA -0.01 0.02 0.38 -0.75 4.56 4.19 2rliA25 TYR 180 HB2 -0.07 0.00 0.01 -0.04 3.06 2.96 2rliA25 TYR 180 HB3 -0.18 0.05 0.04 -0.04 2.98 2.85 2rliA25 TYR 180 HD2 -0.12 0.01 -0.16 -0.04 7.15 6.84 2rliA25 TYR 180 HE2 -0.06 0.00 -0.32 -0.04 6.85 6.44 2rliA25 VAL 181 H 0.09 0.70 -0.12 -0.55 8.24 8.36 2rliA25 VAL 181 HA 0.08 -0.04 0.26 -0.75 4.13 3.68 2rliA25 VAL 181 HB 0.02 0.10 0.13 -0.04 2.12 2.32 2rliA25 VAL 181 HG13 0.10 -0.01 -0.30 -0.04 0.97 0.73 2rliA25 VAL 181 HG23 0.13 -0.07 -0.14 -0.04 0.95 0.84 2rliA25 GLN 182 H 0.02 0.55 -0.10 -0.55 8.47 8.40 2rliA25 GLN 182 HA 0.03 0.11 0.30 -0.75 4.36 4.03 2rliA25 GLN 182 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 2rliA25 GLN 182 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 2rliA25 GLN 182 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.36 2rliA25 GLN 182 HG3 -0.02 -0.05 -0.02 -0.04 2.39 2.26 2rliA25 GLN 182 HE21 -0.01 0.05 -0.60 -0.04 6.97 6.38 2rliA25 GLN 182 HE22 -0.02 -0.04 -0.17 -0.04 7.69 7.41 2rliA25 ASP 183 H 0.03 0.59 -0.12 -0.55 8.40 8.35 2rliA25 ASP 183 HA -0.02 0.05 0.37 -0.75 4.63 4.27 2rliA25 ASP 183 HB2 -0.05 -0.03 0.08 -0.04 2.71 2.67 2rliA25 ASP 183 HB3 -0.08 -0.00 -0.01 -0.04 2.70 2.57 2rliA25 PHE 184 H 0.18 0.31 -0.30 -0.55 8.34 7.98 2rliA25 PHE 184 HA -0.00 -0.01 0.42 -0.75 4.62 4.28 2rliA25 PHE 184 HB2 0.05 0.24 0.10 -0.04 3.15 3.51 2rliA25 PHE 184 HB3 0.07 0.03 -0.05 -0.04 3.06 3.07 2rliA25 PHE 184 HD2 -0.02 0.05 -0.08 -0.04 7.28 7.19 2rliA25 PHE 184 HE2 -0.03 -0.07 -0.14 -0.04 7.38 7.11 2rliA25 PHE 184 HZ -0.01 -0.09 -0.11 -0.04 7.32 7.07 2rliA25 HIS 185 H 0.23 0.32 -0.21 -0.55 8.41 8.20 2rliA25 HIS 185 HA 0.06 0.10 0.51 -0.75 4.63 4.56 2rliA25 HIS 185 HB2 0.14 0.13 -0.12 -0.04 3.26 3.38 2rliA25 HIS 185 HB3 0.14 -0.08 -0.31 -0.04 3.20 2.91 2rliA25 HIS 185 HD2 0.04 0.02 -0.62 -0.04 6.97 6.37 2rliA25 HIS 185 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 2rliA25 PRO 186 HA -0.08 0.11 0.20 -0.51 4.44 4.17 2rliA25 PRO 186 HB2 -0.11 0.02 0.03 -0.04 2.28 2.18 2rliA25 PRO 186 HB3 -0.08 0.02 0.10 -0.04 2.02 2.02 2rliA25 PRO 186 HG2 -0.32 0.04 0.05 -0.04 2.03 1.75 2rliA25 PRO 186 HG3 -0.12 0.03 0.06 -0.04 2.03 1.97 2rliA25 PRO 186 HD2 -0.39 0.10 0.17 -0.04 3.68 3.53 2rliA25 PRO 186 HD3 -0.09 0.16 0.15 -0.04 3.65 3.83 2rliA25 ARG 187 H -0.91 0.10 -0.39 -0.55 8.46 6.70 2rliA25 ARG 187 HA -0.01 0.19 0.85 -0.75 4.34 4.61 2rliA25 ARG 187 HB2 -0.06 -0.03 -0.02 -0.04 1.90 1.74 2rliA25 ARG 187 HB3 0.15 0.01 0.15 -0.04 1.80 2.07 2rliA25 ARG 187 HG2 0.07 0.00 -0.02 -0.04 1.67 1.69 2rliA25 ARG 187 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 2rliA25 ARG 187 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2rliA25 ARG 187 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2rliA25 LEU 188 H 0.08 0.28 -0.18 -0.55 8.37 8.00 2rliA25 LEU 188 HA 0.13 0.24 0.71 -0.75 4.35 4.67 2rliA25 LEU 188 HB2 0.21 0.25 0.05 -0.04 1.64 2.11 2rliA25 LEU 188 HB3 0.11 -0.09 -0.01 -0.04 1.64 1.61 2rliA25 LEU 188 HG 0.06 -0.02 -0.02 -0.04 1.64 1.62 2rliA25 LEU 188 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 2rliA25 LEU 188 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 2rliA25 LEU 189 H 0.08 0.27 0.17 -0.55 8.37 8.35 2rliA25 LEU 189 HA 0.16 0.05 0.28 -0.75 4.35 4.08 2rliA25 LEU 189 HB2 0.00 -0.13 0.02 -0.04 1.64 1.49 2rliA25 LEU 189 HB3 0.05 0.22 0.03 -0.04 1.64 1.89 2rliA25 LEU 189 HG 0.00 -0.08 -0.16 -0.04 1.64 1.36 2rliA25 LEU 189 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.64 2rliA25 LEU 189 HD23 -0.02 0.04 -0.22 -0.04 0.89 0.65 2rliA25 GLY 190 H 0.19 0.15 0.05 -0.55 8.43 8.27 2rliA25 GLY 190 HA2 0.19 0.28 0.81 -0.51 4.01 4.78 2rliA25 GLY 190 HA3 0.14 -0.03 0.31 -0.51 4.01 3.93 2rliA25 LEU 191 H 0.19 0.77 0.36 -0.55 8.37 9.14 2rliA25 LEU 191 HA 0.10 0.21 0.54 -0.75 4.35 4.45 2rliA25 LEU 191 HB2 0.18 0.04 0.16 -0.04 1.64 1.98 2rliA25 LEU 191 HB3 0.17 -0.01 -0.08 -0.04 1.64 1.68 2rliA25 LEU 191 HG 0.35 0.03 -0.18 -0.04 1.64 1.80 2rliA25 LEU 191 HD13 0.14 -0.02 -0.39 -0.04 0.93 0.62 2rliA25 LEU 191 HD23 0.09 -0.01 -0.30 -0.04 0.89 0.62 2rliA25 THR 192 H 0.09 0.63 0.49 -0.55 8.28 8.95 2rliA25 THR 192 HA 0.07 0.22 0.85 -0.75 4.39 4.78 2rliA25 THR 192 HB 0.08 -0.05 0.11 -0.04 4.32 4.42 2rliA25 THR 192 HG23 0.07 0.05 0.12 -0.04 1.22 1.42 2rliA25 GLY 193 H 0.04 0.30 0.23 -0.55 8.43 8.45 2rliA25 GLY 193 HA2 0.04 0.08 0.58 -0.51 4.01 4.20 2rliA25 GLY 193 HA3 0.03 0.07 0.38 -0.51 4.01 3.97 2rliA25 SER 194 H 0.02 0.13 0.17 -0.55 8.46 8.25 2rliA25 SER 194 HA 0.02 0.20 0.70 -0.75 4.49 4.66 2rliA25 SER 194 HB2 0.02 0.10 0.15 -0.04 3.95 4.17 2rliA25 SER 194 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 2rliA25 THR 195 H 0.00 0.20 0.17 -0.55 8.28 8.11 2rliA25 THR 195 HA -0.02 0.12 0.25 -0.75 4.39 3.99 2rliA25 THR 195 HB -0.01 0.09 0.04 -0.04 4.32 4.41 2rliA25 THR 195 HG23 0.01 0.03 0.10 -0.04 1.22 1.32 2rliA25 LYS 196 H -0.02 0.10 -0.06 -0.55 8.42 7.89 2rliA25 LYS 196 HA -0.07 0.13 0.40 -0.75 4.32 4.02 2rliA25 LYS 196 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 2rliA25 LYS 196 HB3 -0.02 0.00 0.06 -0.04 1.79 1.79 2rliA25 LYS 196 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.38 2rliA25 LYS 196 HG3 -0.05 0.02 0.07 -0.04 1.46 1.46 2rliA25 LYS 196 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 2rliA25 LYS 196 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.66 2rliA25 LYS 196 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 2rliA25 LYS 196 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 2rliA25 GLN 197 H -0.02 0.12 -0.35 -0.55 8.47 7.67 2rliA25 GLN 197 HA -0.03 0.08 0.52 -0.75 4.36 4.17 2rliA25 GLN 197 HB2 0.00 -0.04 0.18 -0.04 2.15 2.25 2rliA25 GLN 197 HB3 0.02 0.15 0.11 -0.04 2.02 2.25 2rliA25 GLN 197 HG2 0.04 0.08 0.05 -0.04 2.40 2.53 2rliA25 GLN 197 HG3 0.01 -0.09 0.03 -0.04 2.39 2.29 2rliA25 GLN 197 HE21 0.06 0.04 0.01 -0.04 6.97 7.05 2rliA25 GLN 197 HE22 0.05 0.01 0.01 -0.04 7.69 7.71 2rliA25 VAL 198 H -0.05 0.64 -0.09 -0.55 8.24 8.20 2rliA25 VAL 198 HA -0.11 0.06 0.35 -0.75 4.13 3.68 2rliA25 VAL 198 HB -0.07 0.07 0.03 -0.04 2.12 2.10 2rliA25 VAL 198 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.70 2rliA25 VAL 198 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.78 2rliA25 ALA 199 H -0.14 0.49 -0.19 -0.55 8.40 8.02 2rliA25 ALA 199 HA -0.31 0.07 0.43 -0.75 4.34 3.78 2rliA25 ALA 199 HB3 -0.22 0.02 0.08 -0.04 1.41 1.24 2rliA25 GLN 200 H -0.17 0.55 -0.05 -0.55 8.47 8.25 2rliA25 GLN 200 HA -0.19 0.03 0.38 -0.75 4.36 3.82 2rliA25 GLN 200 HB2 -0.06 -0.02 0.07 -0.04 2.15 2.10 2rliA25 GLN 200 HB3 -0.11 0.04 0.13 -0.04 2.02 2.05 2rliA25 GLN 200 HG2 -0.07 0.11 0.23 -0.04 2.40 2.64 2rliA25 GLN 200 HG3 -0.04 -0.03 -0.11 -0.04 2.39 2.17 2rliA25 GLN 200 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.89 2rliA25 GLN 200 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 2rliA25 ALA 201 H -0.12 0.62 -0.16 -0.55 8.40 8.20 2rliA25 ALA 201 HA -0.03 -0.01 0.45 -0.75 4.34 3.99 2rliA25 ALA 201 HB3 -0.11 0.02 0.02 -0.04 1.41 1.31 2rliA25 SER 202 H -0.29 0.36 -0.34 -0.55 8.46 7.64 2rliA25 SER 202 HA -0.46 0.06 0.53 -0.75 4.49 3.87 2rliA25 SER 202 HB2 -0.41 0.08 0.16 -0.04 3.95 3.73 2rliA25 SER 202 HB3 -0.61 0.08 -0.03 -0.04 3.93 3.33 2rliA25 HIS 203 H -0.00 0.55 -0.04 -0.55 8.41 8.37 2rliA25 HIS 203 HA -0.06 0.03 0.21 -0.75 4.63 4.05 2rliA25 HIS 203 HB2 -0.06 0.02 0.07 -0.04 3.26 3.26 2rliA25 HIS 203 HB3 -0.04 -0.03 -0.00 -0.04 3.20 3.08 2rliA25 HIS 203 HD2 -0.07 -0.02 -0.09 -0.04 6.97 6.74 2rliA25 HIS 203 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 2rliA25 SER 204 H 0.03 0.36 -0.51 -0.55 8.46 7.80 2rliA25 SER 204 HA 0.04 0.02 0.47 -0.75 4.49 4.27 2rliA25 SER 204 HB2 0.05 0.03 0.03 -0.04 3.95 4.02 2rliA25 SER 204 HB3 0.14 0.07 0.02 -0.04 3.93 4.12 2rliA25 TYR 205 H 0.00 0.33 -0.41 -0.55 8.29 7.67 2rliA25 TYR 205 HA -0.14 0.03 0.26 -0.75 4.56 3.95 2rliA25 TYR 205 HB2 -0.53 -0.06 0.08 -0.04 3.06 2.51 2rliA25 TYR 205 HB3 -0.34 0.20 0.15 -0.04 2.98 2.95 2rliA25 TYR 205 HD2 -0.94 -0.03 -0.18 -0.04 7.15 5.95 2rliA25 TYR 205 HE2 -0.22 -0.03 -0.07 -0.04 6.85 6.49 2rliA25 ARG 206 H -0.63 0.29 0.13 -0.55 8.46 7.70 2rliA25 ARG 206 HA -0.52 0.07 0.46 -0.75 4.34 3.59 2rliA25 ARG 206 HB2 -1.66 -0.02 0.02 -0.04 1.90 0.20 2rliA25 ARG 206 HB3 -0.86 0.15 0.08 -0.04 1.80 1.12 2rliA25 ARG 206 HG2 -1.00 0.07 -0.08 -0.04 1.67 0.62 2rliA25 ARG 206 HG3 -3.00 -0.01 -0.05 -0.04 1.67 -1.43 2rliA25 ARG 206 HD2 -0.68 -0.00 -0.17 -0.04 3.22 2.32 2rliA25 ARG 206 HD3 -0.72 -0.06 -0.05 -0.04 3.22 2.35 2rliA25 VAL 207 H -0.06 0.66 0.02 -0.55 8.24 8.30 2rliA25 VAL 207 HA 0.02 0.07 0.19 -0.75 4.13 3.66 2rliA25 VAL 207 HB -0.03 0.08 -0.01 -0.04 2.12 2.12 2rliA25 VAL 207 HG13 0.03 0.00 0.03 -0.04 0.97 0.99 2rliA25 VAL 207 HG23 -0.12 -0.02 -0.05 -0.04 0.95 0.72 2rliA25 TYR 208 H 0.13 0.14 -0.11 -0.55 8.29 7.90 2rliA25 TYR 208 HA -0.06 0.14 0.85 -0.75 4.56 4.73 2rliA25 TYR 208 HB2 0.01 0.01 0.10 -0.04 3.06 3.14 2rliA25 TYR 208 HB3 -0.01 -0.11 -0.06 -0.04 2.98 2.77 2rliA25 TYR 208 HD2 -0.06 0.02 0.06 -0.04 7.15 7.13 2rliA25 TYR 208 HE2 -0.06 0.01 0.02 -0.04 6.85 6.79 2rliA25 TYR 209 H -0.07 0.31 0.14 -0.55 8.29 8.12 2rliA25 TYR 209 HA -0.06 0.03 0.53 -0.75 4.56 4.32 2rliA25 TYR 209 HB2 -0.19 -0.11 0.05 -0.04 3.06 2.76 2rliA25 TYR 209 HB3 -0.26 0.20 -0.39 -0.04 2.98 2.50 2rliA25 TYR 209 HD2 -0.13 0.05 -0.34 -0.04 7.15 6.69 2rliA25 TYR 209 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.66 2rliA25 ASN 210 H 0.04 0.16 0.03 -0.55 8.53 8.21 2rliA25 ASN 210 HA -0.15 0.07 0.16 -0.75 4.76 4.09 2rliA25 ASN 210 HB2 -0.17 0.10 0.19 -0.04 2.88 2.96 2rliA25 ASN 210 HB3 -0.25 0.00 0.07 -0.04 2.79 2.58 2rliA25 ASN 210 HD21 -0.73 0.46 0.05 -0.04 7.03 6.77 2rliA25 ASN 210 HD22 -2.63 -0.11 -0.11 -0.04 7.74 4.85 2rliA25 ALA 211 H -0.20 0.32 0.31 -0.55 8.40 8.28 2rliA25 ALA 211 HA -0.15 0.11 0.48 -0.75 4.34 4.02 2rliA25 ALA 211 HB3 -0.39 0.04 -0.06 -0.04 1.41 0.96 2rliA25 GLY 212 H -0.11 0.07 0.02 -0.55 8.43 7.86 2rliA25 GLY 212 HA2 -0.03 0.11 0.80 -0.51 4.01 4.38 2rliA25 GLY 212 HA3 -0.03 0.25 0.29 -0.51 4.01 4.01 2rliA25 PRO 213 HA 0.08 0.10 0.41 -0.51 4.44 4.52 2rliA25 PRO 213 HB2 0.05 -0.00 0.03 -0.04 2.28 2.32 2rliA25 PRO 213 HB3 0.02 0.01 0.00 -0.04 2.02 2.01 2rliA25 PRO 213 HG2 0.03 0.21 -0.00 -0.04 2.03 2.23 2rliA25 PRO 213 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 2rliA25 PRO 213 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 2rliA25 PRO 213 HD3 -0.03 0.32 0.18 -0.04 3.65 4.08 2rliA25 LYS 214 H 0.09 0.32 -0.47 -0.55 8.42 7.80 2rliA25 LYS 214 HA 0.10 -0.23 -0.15 -0.75 4.32 3.28 2rliA25 LYS 214 HB2 0.06 0.19 0.10 -0.04 1.87 2.18 2rliA25 LYS 214 HB3 0.04 -0.17 -0.07 -0.04 1.79 1.55 2rliA25 LYS 214 HG2 0.06 -0.16 -0.12 -0.04 1.46 1.20 2rliA25 LYS 214 HG3 0.20 0.10 -0.25 -0.04 1.46 1.47 2rliA25 LYS 214 HD2 -0.03 0.12 0.05 -0.04 1.69 1.79 2rliA25 LYS 214 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.55 2rliA25 LYS 214 HE2 -0.19 -0.05 -0.02 -0.04 2.99 2.68 2rliA25 LYS 214 HE3 -0.58 0.03 -0.04 -0.04 2.99 2.36 2rliA25 ASP 215 H 0.04 -0.10 -0.15 -0.55 8.40 7.65 2rliA25 ASP 215 HA 0.02 0.26 0.66 -0.75 4.63 4.82 2rliA25 ASP 215 HB2 0.02 0.07 -0.16 -0.04 2.71 2.60 2rliA25 ASP 215 HB3 0.02 -0.02 0.08 -0.04 2.70 2.73 2rliA25 GLU 216 H 0.02 0.19 -0.18 -0.55 8.60 8.08 2rliA25 GLU 216 HA 0.01 0.08 0.35 -0.75 4.29 3.98 2rliA25 GLU 216 HB2 0.01 0.15 0.26 -0.04 2.09 2.47 2rliA25 GLU 216 HB3 0.01 0.03 0.08 -0.04 1.99 2.06 2rliA25 GLU 216 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 2rliA25 GLU 216 HG3 0.01 -0.09 -0.35 -0.04 2.34 1.87 2rliA25 ASP 217 H 0.02 0.62 -0.07 -0.55 8.40 8.41 2rliA25 ASP 217 HA 0.02 0.14 0.54 -0.75 4.63 4.58 2rliA25 ASP 217 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 2rliA25 ASP 217 HB3 0.02 0.03 0.15 -0.04 2.70 2.86 2rliA25 GLN 218 H 0.02 0.73 -0.31 -0.55 8.47 8.36 2rliA25 GLN 218 HA 0.04 0.05 0.23 -0.75 4.36 3.92 2rliA25 GLN 218 HB2 0.03 0.03 -0.07 -0.04 2.15 2.10 2rliA25 GLN 218 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 2rliA25 GLN 218 HG2 0.01 0.05 0.07 -0.04 2.40 2.49 2rliA25 GLN 218 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 2rliA25 GLN 218 HE21 0.08 0.03 0.07 -0.04 6.97 7.11 2rliA25 GLN 218 HE22 0.13 -0.00 0.00 -0.04 7.69 7.78 2rliA25 ASP 219 H 0.05 -0.04 -0.52 -0.55 8.40 7.34 2rliA25 ASP 219 HA 0.07 0.18 0.46 -0.75 4.63 4.59 2rliA25 ASP 219 HB2 0.04 -0.01 -0.02 -0.04 2.71 2.68 2rliA25 ASP 219 HB3 0.04 -0.03 0.06 -0.04 2.70 2.72 2rliA25 TYR 220 H 0.19 0.57 -0.56 -0.55 8.29 7.94 2rliA25 TYR 220 HA 0.02 0.26 0.34 -0.75 4.56 4.43 2rliA25 TYR 220 HB2 0.02 -0.08 -0.10 -0.04 3.06 2.87 2rliA25 TYR 220 HB3 0.04 0.03 -0.05 -0.04 2.98 2.96 2rliA25 TYR 220 HD2 0.03 0.04 -0.13 -0.04 7.15 7.04 2rliA25 TYR 220 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.83 2rliA25 ILE 221 H 0.11 0.04 -0.15 -0.55 8.25 7.71 2rliA25 ILE 221 HA 0.08 0.03 0.72 -0.75 4.18 4.26 2rliA25 ILE 221 HB 0.12 0.01 0.10 -0.04 1.89 2.08 2rliA25 ILE 221 HG12 0.11 -0.02 -0.04 -0.04 1.49 1.50 2rliA25 ILE 221 HG13 0.11 0.09 -0.32 -0.04 1.21 1.06 2rliA25 ILE 221 HG23 0.07 0.00 0.04 -0.04 0.93 1.00 2rliA25 ILE 221 HD13 0.22 -0.03 0.05 -0.04 0.88 1.08 2rliA25 VAL 222 H 0.05 0.11 0.15 -0.55 8.24 8.00 2rliA25 VAL 222 HA -0.07 0.00 0.62 -0.75 4.13 3.93 2rliA25 VAL 222 HB -0.18 -0.15 -0.14 -0.04 2.12 1.60 2rliA25 VAL 222 HG13 -0.16 0.03 -0.08 -0.04 0.97 0.72 2rliA25 VAL 222 HG23 -0.22 0.01 0.02 -0.04 0.95 0.71 2rliA25 ASP 223 H -0.08 0.17 0.19 -0.55 8.40 8.14 2rliA25 ASP 223 HA 0.04 0.10 0.71 -0.75 4.63 4.73 2rliA25 ASP 223 HB2 -0.03 0.03 0.01 -0.04 2.71 2.67 2rliA25 ASP 223 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 2rliA25 HIS 224 H -0.02 0.17 0.10 -0.55 8.41 8.11 2rliA25 HIS 224 HA -0.10 0.21 0.62 -0.75 4.63 4.60 2rliA25 HIS 224 HB2 -0.08 0.14 -0.11 -0.04 3.26 3.17 2rliA25 HIS 224 HB3 -0.17 -0.03 -0.22 -0.04 3.20 2.74 2rliA25 HIS 224 HD2 -0.02 0.01 0.04 -0.04 6.97 6.95 2rliA25 HIS 224 HE1 0.24 -0.03 0.08 -0.04 7.75 8.01 2rliA25 SER 225 H -0.10 0.25 -0.05 -0.55 8.46 8.01 2rliA25 SER 225 HA -0.27 0.15 0.36 -0.75 4.49 3.98 2rliA25 SER 225 HB2 -0.85 0.03 0.10 -0.04 3.95 3.19 2rliA25 SER 225 HB3 -0.70 -0.03 0.22 -0.04 3.93 3.38 2rliA25 ILE 226 H -0.10 0.30 -0.59 -0.55 8.25 7.31 2rliA25 ILE 226 HA -0.12 0.05 0.34 -0.75 4.18 3.70 2rliA25 ILE 226 HB -0.10 -0.03 -0.19 -0.04 1.89 1.53 2rliA25 ILE 226 HG12 -0.02 0.04 -0.23 -0.04 1.49 1.23 2rliA25 ILE 226 HG13 0.04 -0.06 -0.04 -0.04 1.21 1.11 2rliA25 ILE 226 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 2rliA25 ILE 226 HD13 -0.17 0.02 -0.03 -0.04 0.88 0.67 2rliA25 ALA 227 H -0.10 0.33 0.47 -0.55 8.40 8.56 2rliA25 ALA 227 HA -0.07 -0.01 0.21 -0.75 4.34 3.71 2rliA25 ALA 227 HB3 0.17 0.02 -0.07 -0.04 1.41 1.49 2rliA25 ILE 228 H -0.06 0.36 0.06 -0.55 8.25 8.06 2rliA25 ILE 228 HA -0.17 0.28 0.61 -0.75 4.18 4.15 2rliA25 ILE 228 HB 0.01 0.08 0.04 -0.04 1.89 1.98 2rliA25 ILE 228 HG12 0.07 0.09 0.07 -0.04 1.49 1.68 2rliA25 ILE 228 HG13 0.08 -0.11 -0.12 -0.04 1.21 1.02 2rliA25 ILE 228 HG23 -0.03 -0.04 -0.03 -0.04 0.93 0.79 2rliA25 ILE 228 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.82 2rliA25 TYR 229 H 0.16 0.44 0.37 -0.55 8.29 8.71 2rliA25 TYR 229 HA 0.12 0.21 1.05 -0.75 4.56 5.19 2rliA25 TYR 229 HB2 0.38 -0.05 0.08 -0.04 3.06 3.43 2rliA25 TYR 229 HB3 0.48 0.05 -0.03 -0.04 2.98 3.44 2rliA25 TYR 229 HD2 0.19 0.03 -0.06 -0.04 7.15 7.27 2rliA25 TYR 229 HE2 -0.10 -0.00 -0.08 -0.04 6.85 6.62 2rliA25 LEU 230 H 0.22 0.51 0.39 -0.55 8.37 8.94 2rliA25 LEU 230 HA 0.09 0.29 1.03 -0.75 4.35 5.01 2rliA25 LEU 230 HB2 0.01 -0.08 0.17 -0.04 1.64 1.70 2rliA25 LEU 230 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 2rliA25 LEU 230 HG -0.45 0.01 -0.07 -0.04 1.64 1.09 2rliA25 LEU 230 HD13 -0.62 0.02 -0.06 -0.04 0.93 0.23 2rliA25 LEU 230 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.55 2rliA25 LEU 231 H 0.30 0.75 0.30 -0.55 8.37 9.18 2rliA25 LEU 231 HA 0.08 0.17 0.82 -0.75 4.35 4.67 2rliA25 LEU 231 HB2 -0.22 -0.06 -0.29 -0.04 1.64 1.03 2rliA25 LEU 231 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 2rliA25 LEU 231 HG -0.97 -0.04 -0.33 -0.04 1.64 0.25 2rliA25 LEU 231 HD13 -0.57 -0.01 -0.13 -0.04 0.93 0.18 2rliA25 LEU 231 HD23 -0.12 0.02 -0.30 -0.04 0.89 0.45 2rliA25 ASN 232 H 0.05 0.66 0.25 -0.55 8.53 8.94 2rliA25 ASN 232 HA -0.23 0.14 0.51 -0.75 4.76 4.43 2rliA25 ASN 232 HB2 -0.54 0.06 0.08 -0.04 2.88 2.44 2rliA25 ASN 232 HB3 -0.28 0.06 0.06 -0.04 2.79 2.59 2rliA25 ASN 232 HD21 -0.08 0.08 -0.02 -0.04 7.03 6.96 2rliA25 ASN 232 HD22 -0.09 -0.00 -0.03 -0.04 7.74 7.59 2rliA25 PRO 233 HA -0.02 0.18 0.38 -0.51 4.44 4.47 2rliA25 PRO 233 HB2 -0.06 0.06 0.06 -0.04 2.28 2.30 2rliA25 PRO 233 HB3 0.01 0.00 -0.25 -0.04 2.02 1.74 2rliA25 PRO 233 HG2 -0.24 -0.04 -0.06 -0.04 2.03 1.65 2rliA25 PRO 233 HG3 -0.01 0.06 -0.09 -0.04 2.03 1.95 2rliA25 PRO 233 HD2 -0.42 0.03 0.12 -0.04 3.68 3.37 2rliA25 PRO 233 HD3 -0.19 0.17 -0.09 -0.04 3.65 3.49 2rliA25 ASP 234 H -0.13 -0.03 -0.64 -0.55 8.40 7.05 2rliA25 ASP 234 HA -0.08 0.24 0.59 -0.75 4.63 4.63 2rliA25 ASP 234 HB2 -0.17 -0.02 -0.00 -0.04 2.71 2.48 2rliA25 ASP 234 HB3 -0.11 -0.04 0.02 -0.04 2.70 2.53 2rliA25 GLY 235 H -0.07 0.37 0.08 -0.55 8.43 8.27 2rliA25 GLY 235 HA2 -0.06 0.07 0.26 -0.51 4.01 3.77 2rliA25 GLY 235 HA3 -0.06 0.12 0.65 -0.51 4.01 4.21 2rliA25 LEU 236 H -0.07 -0.01 0.01 -0.55 8.37 7.76 2rliA25 LEU 236 HA -0.01 0.13 0.70 -0.75 4.35 4.41 2rliA25 LEU 236 HB2 -0.02 -0.00 -0.09 -0.04 1.64 1.49 2rliA25 LEU 236 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.58 2rliA25 LEU 236 HG 0.07 0.24 0.00 -0.04 1.64 1.92 2rliA25 LEU 236 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 2rliA25 LEU 236 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2rliA25 PHE 237 H 0.17 0.13 0.20 -0.55 8.34 8.29 2rliA25 PHE 237 HA 0.11 0.17 0.84 -0.75 4.62 4.99 2rliA25 PHE 237 HB2 0.02 -0.01 0.12 -0.04 3.15 3.24 2rliA25 PHE 237 HB3 0.09 0.01 0.03 -0.04 3.06 3.14 2rliA25 PHE 237 HD2 0.04 0.04 0.03 -0.04 7.28 7.35 2rliA25 PHE 237 HE2 -0.23 -0.01 -0.06 -0.04 7.38 7.04 2rliA25 PHE 237 HZ -1.04 -0.02 -0.07 -0.04 7.32 6.15 2rliA25 THR 238 H 0.31 0.56 0.36 -0.55 8.28 8.97 2rliA25 THR 238 HA 0.08 0.16 0.80 -0.75 4.39 4.67 2rliA25 THR 238 HB 0.15 -0.06 0.13 -0.04 4.32 4.49 2rliA25 THR 238 HG23 -0.12 -0.00 -0.08 -0.04 1.22 0.97 2rliA25 ASP 239 H 0.14 0.22 0.35 -0.55 8.40 8.57 2rliA25 ASP 239 HA 0.03 0.09 0.38 -0.75 4.63 4.38 2rliA25 ASP 239 HB2 0.03 0.13 -0.20 -0.04 2.71 2.63 2rliA25 ASP 239 HB3 -0.14 -0.01 0.00 -0.04 2.70 2.51 2rliA25 TYR 240 H -0.00 0.23 0.21 -0.55 8.29 8.17 2rliA25 TYR 240 HA -0.47 0.24 1.01 -0.75 4.56 4.59 2rliA25 TYR 240 HB2 -0.94 0.17 -0.03 -0.04 3.06 2.21 2rliA25 TYR 240 HB3 -0.74 -0.03 -0.25 -0.04 2.98 1.92 2rliA25 TYR 240 HD2 -0.36 -0.00 0.03 -0.04 7.15 6.77 2rliA25 TYR 240 HE2 -0.04 0.00 0.00 -0.04 6.85 6.77 2rliA25 TYR 241 H -0.24 0.75 0.21 -0.55 8.29 8.46 2rliA25 TYR 241 HA -0.24 0.12 0.91 -0.75 4.56 4.60 2rliA25 TYR 241 HB2 -0.09 -0.05 0.04 -0.04 3.06 2.93 2rliA25 TYR 241 HB3 -0.10 0.07 -0.05 -0.04 2.98 2.85 2rliA25 TYR 241 HD2 -0.08 0.02 -0.03 -0.04 7.15 7.02 2rliA25 TYR 241 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.72 2rliA25 GLY 242 H -0.20 0.21 0.19 -0.55 8.43 8.09 2rliA25 GLY 242 HA2 -0.14 -0.02 0.94 -0.51 4.01 4.27 2rliA25 GLY 242 HA3 -0.20 0.07 0.39 -0.51 4.01 3.76 2rliA25 ARG 243 H -0.19 0.61 0.31 -0.55 8.46 8.63 2rliA25 ARG 243 HA -0.17 -0.02 0.39 -0.75 4.34 3.78 2rliA25 ARG 243 HB2 -0.10 0.18 0.13 -0.04 1.90 2.07 2rliA25 ARG 243 HB3 -0.10 -0.02 0.06 -0.04 1.80 1.69 2rliA25 ARG 243 HG2 -0.22 -0.02 0.06 -0.04 1.67 1.45 2rliA25 ARG 243 HG3 -0.17 -0.04 -0.16 -0.04 1.67 1.25 2rliA25 ARG 243 HD2 -0.09 -0.01 0.00 -0.04 3.22 3.08 2rliA25 ARG 243 HD3 -0.10 -0.01 -0.00 -0.04 3.22 3.07 2rliA25 SER 244 H -0.07 0.69 -0.05 -0.55 8.46 8.48 2rliA25 SER 244 HA -0.03 -0.03 0.28 -0.75 4.49 3.96 2rliA25 SER 244 HB2 -0.04 0.01 0.15 -0.04 3.95 4.04 2rliA25 SER 244 HB3 -0.04 0.15 0.29 -0.04 3.93 4.28 2rliA25 ARG 245 H -0.04 0.29 0.16 -0.55 8.46 8.31 2rliA25 ARG 245 HA -0.12 0.12 0.29 -0.75 4.34 3.88 2rliA25 ARG 245 HB2 -0.13 -0.02 -0.13 -0.04 1.90 1.58 2rliA25 ARG 245 HB3 -0.21 -0.10 0.08 -0.04 1.80 1.53 2rliA25 ARG 245 HG2 -0.23 0.15 -0.08 -0.04 1.67 1.48 2rliA25 ARG 245 HG3 -0.73 -0.01 -0.07 -0.04 1.67 0.82 2rliA25 ARG 245 HD2 -0.32 -0.11 0.06 -0.04 3.22 2.80 2rliA25 ARG 245 HD3 -0.21 0.07 0.15 -0.04 3.22 3.20 2rliA25 SER 246 H -0.11 0.29 0.18 -0.55 8.46 8.27 2rliA25 SER 246 HA -0.04 0.15 0.26 -0.75 4.49 4.11 2rliA25 SER 246 HB2 -0.04 0.22 0.08 -0.04 3.95 4.17 2rliA25 SER 246 HB3 -0.05 -0.04 0.00 -0.04 3.93 3.81 2rliA25 ALA 247 H -0.03 0.23 0.13 -0.55 8.40 8.19 2rliA25 ALA 247 HA -0.04 0.17 0.26 -0.75 4.34 3.98 2rliA25 ALA 247 HB3 -0.02 0.06 0.14 -0.04 1.41 1.54 2rliA25 GLU 248 H -0.04 0.08 -0.21 -0.55 8.60 7.88 2rliA25 GLU 248 HA -0.03 0.12 0.34 -0.75 4.29 3.97 2rliA25 GLU 248 HB2 -0.03 -0.00 0.09 -0.04 2.09 2.11 2rliA25 GLU 248 HB3 -0.03 0.01 0.04 -0.04 1.99 1.97 2rliA25 GLU 248 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 2rliA25 GLU 248 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 2rliA25 GLN 249 H -0.07 0.36 -0.08 -0.55 8.47 8.14 2rliA25 GLN 249 HA -0.07 0.08 0.56 -0.75 4.36 4.18 2rliA25 GLN 249 HB2 -0.15 -0.05 0.16 -0.04 2.15 2.08 2rliA25 GLN 249 HB3 -0.17 0.04 0.09 -0.04 2.02 1.95 2rliA25 GLN 249 HG2 -0.07 0.05 0.02 -0.04 2.40 2.36 2rliA25 GLN 249 HG3 -0.07 -0.07 0.03 -0.04 2.39 2.23 2rliA25 GLN 249 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.87 2rliA25 GLN 249 HE22 -0.06 0.04 -0.02 -0.04 7.69 7.61 2rliA25 ILE 250 H -0.09 0.31 -0.23 -0.55 8.25 7.68 2rliA25 ILE 250 HA -0.10 0.04 0.52 -0.75 4.18 3.89 2rliA25 ILE 250 HB -0.06 0.17 0.08 -0.04 1.89 2.04 2rliA25 ILE 250 HG12 -0.09 0.02 -0.22 -0.04 1.49 1.17 2rliA25 ILE 250 HG13 -0.06 0.06 -0.08 -0.04 1.21 1.08 2rliA25 ILE 250 HG23 -0.06 0.00 -0.05 -0.04 0.93 0.79 2rliA25 ILE 250 HD13 -0.13 -0.02 -0.15 -0.04 0.88 0.55 2rliA25 SER 251 H -0.05 0.33 -0.24 -0.55 8.46 7.95 2rliA25 SER 251 HA -0.03 0.07 0.40 -0.75 4.49 4.18 2rliA25 SER 251 HB2 -0.01 0.01 0.08 -0.04 3.95 3.98 2rliA25 SER 251 HB3 -0.03 0.02 0.12 -0.04 3.93 4.01 2rliA25 ASP 252 H -0.03 0.25 -0.17 -0.55 8.40 7.91 2rliA25 ASP 252 HA 0.01 0.06 0.47 -0.75 4.63 4.41 2rliA25 ASP 252 HB2 -0.01 0.01 0.13 -0.04 2.71 2.79 2rliA25 ASP 252 HB3 -0.02 0.09 0.16 -0.04 2.70 2.89 2rliA25 SER 253 H -0.01 0.43 -0.13 -0.55 8.46 8.21 2rliA25 SER 253 HA 0.11 0.00 0.37 -0.75 4.49 4.22 2rliA25 SER 253 HB2 0.06 0.00 0.10 -0.04 3.95 4.07 2rliA25 SER 253 HB3 0.04 0.11 0.14 -0.04 3.93 4.17 2rliA25 VAL 254 H 0.00 0.65 -0.17 -0.55 8.24 8.17 2rliA25 VAL 254 HA 0.02 0.02 0.49 -0.75 4.13 3.90 2rliA25 VAL 254 HB -0.03 0.07 0.10 -0.04 2.12 2.21 2rliA25 VAL 254 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 2rliA25 VAL 254 HG23 -0.17 -0.01 -0.06 -0.04 0.95 0.67 2rliA25 ARG 255 H 0.03 0.58 -0.06 -0.55 8.46 8.46 2rliA25 ARG 255 HA 0.04 0.03 0.37 -0.75 4.34 4.03 2rliA25 ARG 255 HB2 0.02 0.07 0.14 -0.04 1.90 2.09 2rliA25 ARG 255 HB3 0.03 -0.01 0.13 -0.04 1.80 1.91 2rliA25 ARG 255 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.62 2rliA25 ARG 255 HG3 0.02 0.00 0.05 -0.04 1.67 1.71 2rliA25 ARG 255 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 2rliA25 ARG 255 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 2rliA25 ARG 256 H 0.07 0.57 -0.19 -0.55 8.46 8.36 2rliA25 ARG 256 HA 0.07 -0.01 0.41 -0.75 4.34 4.06 2rliA25 ARG 256 HB2 0.12 0.16 0.17 -0.04 1.90 2.32 2rliA25 ARG 256 HB3 0.13 -0.04 0.00 -0.04 1.80 1.85 2rliA25 ARG 256 HG2 0.07 -0.05 0.02 -0.04 1.67 1.67 2rliA25 ARG 256 HG3 0.06 0.03 0.06 -0.04 1.67 1.78 2rliA25 ARG 256 HD2 0.08 0.01 -0.28 -0.04 3.22 2.99 2rliA25 ARG 256 HD3 0.10 -0.02 -0.03 -0.04 3.22 3.23 2rliA25 HIS 257 H 0.24 0.43 -0.06 -0.55 8.41 8.47 2rliA25 HIS 257 HA 0.17 0.04 0.30 -0.75 4.63 4.39 2rliA25 HIS 257 HB2 0.24 0.00 0.08 -0.04 3.26 3.54 2rliA25 HIS 257 HB3 0.38 0.06 0.05 -0.04 3.20 3.65 2rliA25 HIS 257 HD2 0.60 0.01 -0.14 -0.04 6.97 7.39 2rliA25 HIS 257 HE1 0.13 0.03 -0.04 -0.04 7.75 7.84 2rliA25 MET 258 H 0.15 0.51 -0.31 -0.55 8.47 8.28 2rliA25 MET 258 HA 0.06 -0.03 0.43 -0.75 4.52 4.22 2rliA25 MET 258 HB2 0.06 0.08 0.08 -0.04 2.15 2.33 2rliA25 MET 258 HB3 0.05 0.12 0.12 -0.04 2.03 2.28 2rliA25 MET 258 HG2 0.04 -0.00 -0.07 -0.04 2.63 2.56 2rliA25 MET 258 HG3 -0.02 -0.03 0.05 -0.04 2.56 2.52 2rliA25 MET 258 HE3 0.01 0.00 -0.07 -0.04 2.10 2.00 2rliA25 ALA 259 H 0.04 0.46 -0.23 -0.55 8.40 8.11 2rliA25 ALA 259 HA 0.03 0.03 0.46 -0.75 4.34 4.10 2rliA25 ALA 259 HB3 0.03 0.02 0.13 -0.04 1.41 1.54 2rliA25 ALA 260 H -0.09 0.38 -0.43 -0.55 8.40 7.72 2rliA25 ALA 260 HA -0.04 0.10 0.76 -0.75 4.34 4.40 2rliA25 ALA 260 HB3 -0.21 -0.02 0.06 -0.04 1.41 1.20 2rliA25 PHE 261 H 0.05 0.24 -0.13 -0.55 8.34 7.95 2rliA25 PHE 261 HA -0.13 -0.03 0.36 -0.75 4.62 4.06 2rliA25 PHE 261 HB2 -0.04 0.10 0.06 -0.04 3.15 3.23 2rliA25 PHE 261 HB3 -0.03 0.15 0.07 -0.04 3.06 3.20 2rliA25 PHE 261 HD2 -0.08 0.05 -0.10 -0.04 7.28 7.11 2rliA25 PHE 261 HE2 -0.74 -0.01 -0.06 -0.04 7.38 6.53 2rliA25 PHE 261 HZ -0.41 0.01 -0.05 -0.04 7.32 6.83 2rliA25 ARG 262 H -1.16 0.03 -0.02 -0.55 8.46 6.76 2rliA25 ARG 262 HA -0.07 0.11 0.32 -0.75 4.34 3.95 2rliA25 ARG 262 HB2 -0.11 0.19 0.08 -0.04 1.90 2.02 2rliA25 ARG 262 HB3 -0.22 -0.11 0.10 -0.04 1.80 1.53 2rliA25 ARG 262 HG2 -0.13 0.13 -0.02 -0.04 1.67 1.62 2rliA25 ARG 262 HG3 -0.07 -0.03 -0.02 -0.04 1.67 1.52 2rliA25 ARG 262 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 2rliA25 ARG 262 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 2rliA25 SER 263 H -0.40 0.10 0.12 -0.55 8.46 7.73 2rliA25 SER 263 HA -0.26 0.06 0.29 -0.75 4.49 3.83 2rliA25 SER 263 HB2 -0.70 -0.08 -0.09 -0.04 3.95 3.04 2rliA25 SER 263 HB3 -0.10 0.21 0.14 -0.04 3.93 4.14 2rliA25 VAL 264 H -0.04 0.24 0.10 -0.55 8.24 7.99 2rliA25 VAL 264 HA -0.01 0.02 0.26 -0.75 4.13 3.65 2rliA25 VAL 264 HB -0.03 0.15 0.15 -0.04 2.12 2.35 2rliA25 VAL 264 HG13 -0.02 -0.00 -0.03 -0.04 0.97 0.88 2rliA25 VAL 264 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.85 2rliA25 LEU 265 H 0.03 0.15 0.08 -0.55 8.37 8.08 2rliA25 LEU 265 HA 0.05 0.20 0.71 -0.75 4.35 4.55 2rliA25 LEU 265 HB2 0.05 -0.03 0.07 -0.04 1.64 1.68 2rliA25 LEU 265 HB3 0.05 0.06 -0.00 -0.04 1.64 1.71 2rliA25 LEU 265 HG 0.08 0.11 -0.12 -0.04 1.64 1.67 2rliA25 LEU 265 HD13 0.16 -0.01 -0.17 -0.04 0.93 0.88 2rliA25 LEU 265 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.80 2rliA25 SER 266 H 0.02 -0.03 -0.06 -0.55 8.46 7.84 2rliA25 SER 266 HA 0.01 0.01 0.15 -0.75 4.49 3.91 2rliA25 SER 266 HB2 0.01 -0.02 -0.15 -0.04 3.95 3.75 2rliA25 SER 266 HB3 0.01 0.16 -0.24 -0.04 3.93 3.82