============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 10 0.840 -4.562 1.949 3.972 -99.200 -91.000 PHE 13 1.000 -15.329 -9.408 -3.540 -99.200 -91.000 TYR 27 0.840 -14.538 -5.217 14.960 -99.200 -91.000 PHE 29 1.000 -12.365 -15.128 9.844 -99.200 -91.000 PHE 30 1.000 -10.824 -10.160 7.331 -99.200 -91.000 TYR 34 0.840 -3.554 -9.565 9.317 -99.200 -91.000 TYR 53 0.840 -21.528 -8.752 -2.374 -99.200 -91.000 PHE 55 1.000 -17.646 -5.097 -0.964 -99.200 -91.000 PHE 58 1.000 -8.179 -5.227 7.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhgA11 GLY 87 HA2 0.01 -0.03 0.18 -0.51 4.01 3.66 2dhgA11 GLY 87 HA3 0.01 -0.08 0.23 -0.51 4.01 3.66 2dhgA11 SER 88 H 0.01 0.21 0.15 -0.55 8.46 8.29 2dhgA11 SER 88 HA 0.01 0.16 0.73 -0.75 4.49 4.63 2dhgA11 SER 88 HB2 0.01 0.08 -0.19 -0.04 3.95 3.82 2dhgA11 SER 88 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 2dhgA11 SER 89 H 0.01 0.22 0.08 -0.55 8.46 8.22 2dhgA11 SER 89 HA 0.01 0.20 0.92 -0.75 4.49 4.86 2dhgA11 SER 89 HB2 0.00 0.01 0.15 -0.04 3.95 4.08 2dhgA11 SER 89 HB3 0.00 0.00 0.20 -0.04 3.93 4.09 2dhgA11 GLY 90 H 0.01 0.07 -0.30 -0.55 8.43 7.66 2dhgA11 GLY 90 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 2dhgA11 GLY 90 HA3 0.01 0.17 0.59 -0.51 4.01 4.27 2dhgA11 SER 91 H 0.02 0.25 0.17 -0.55 8.46 8.34 2dhgA11 SER 91 HA 0.04 0.12 0.48 -0.75 4.49 4.38 2dhgA11 SER 91 HB2 0.04 0.13 -0.17 -0.04 3.95 3.91 2dhgA11 SER 91 HB3 0.03 -0.04 -0.12 -0.04 3.93 3.77 2dhgA11 SER 92 H 0.05 0.27 0.05 -0.55 8.46 8.29 2dhgA11 SER 92 HA 0.01 0.06 0.69 -0.75 4.49 4.50 2dhgA11 SER 92 HB2 0.02 0.02 0.05 -0.04 3.95 4.01 2dhgA11 SER 92 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2dhgA11 GLY 93 H -0.01 0.11 0.08 -0.55 8.43 8.07 2dhgA11 GLY 93 HA2 -0.04 0.04 0.37 -0.51 4.01 3.87 2dhgA11 GLY 93 HA3 -0.04 0.10 0.45 -0.51 4.01 4.01 2dhgA11 PRO 94 HA -0.18 0.06 0.37 -0.51 4.44 4.18 2dhgA11 PRO 94 HB2 -0.08 0.05 0.19 -0.04 2.28 2.39 2dhgA11 PRO 94 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2dhgA11 PRO 94 HG2 -0.06 0.05 0.13 -0.04 2.03 2.10 2dhgA11 PRO 94 HG3 -0.03 0.03 0.08 -0.04 2.03 2.08 2dhgA11 PRO 94 HD2 -0.05 0.10 0.16 -0.04 3.68 3.85 2dhgA11 PRO 94 HD3 -0.03 0.04 0.11 -0.04 3.65 3.74 2dhgA11 GLU 95 H -0.71 0.52 0.34 -0.55 8.60 8.20 2dhgA11 GLU 95 HA -0.40 0.07 0.57 -0.75 4.29 3.77 2dhgA11 GLU 95 HB2 -0.17 0.09 -0.29 -0.04 2.09 1.69 2dhgA11 GLU 95 HB3 -0.17 0.02 -0.10 -0.04 1.99 1.70 2dhgA11 GLU 95 HG2 -0.09 -0.03 -0.22 -0.04 2.34 1.95 2dhgA11 GLU 95 HG3 -0.11 -0.01 0.04 -0.04 2.34 2.22 2dhgA11 TYR 96 H -0.14 0.24 0.14 -0.55 8.29 7.97 2dhgA11 TYR 96 HA 0.04 0.18 0.79 -0.75 4.56 4.81 2dhgA11 TYR 96 HB2 0.14 -0.09 -0.06 -0.04 3.06 3.01 2dhgA11 TYR 96 HB3 0.06 0.02 -0.02 -0.04 2.98 3.00 2dhgA11 TYR 96 HD2 0.05 0.10 -0.26 -0.04 7.15 7.00 2dhgA11 TYR 96 HE2 0.02 0.20 -0.07 -0.04 6.85 6.96 2dhgA11 SER 97 H 0.15 0.28 0.17 -0.55 8.46 8.51 2dhgA11 SER 97 HA 0.14 0.19 1.01 -0.75 4.49 5.08 2dhgA11 SER 97 HB2 0.10 0.06 0.09 -0.04 3.95 4.15 2dhgA11 SER 97 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.90 2dhgA11 LEU 98 H 0.16 0.25 0.19 -0.55 8.37 8.42 2dhgA11 LEU 98 HA 0.19 0.27 1.11 -0.75 4.35 5.17 2dhgA11 LEU 98 HB2 0.15 -0.10 0.02 -0.04 1.64 1.67 2dhgA11 LEU 98 HB3 0.13 0.08 0.05 -0.04 1.64 1.86 2dhgA11 LEU 98 HG 0.23 -0.11 -0.26 -0.04 1.64 1.46 2dhgA11 LEU 98 HD13 -0.06 0.04 -0.04 -0.04 0.93 0.83 2dhgA11 LEU 98 HD23 0.06 0.10 -0.01 -0.04 0.89 1.00 2dhgA11 PHE 99 H 0.30 0.41 0.27 -0.55 8.34 8.76 2dhgA11 PHE 99 HA 0.29 0.22 0.98 -0.75 4.62 5.35 2dhgA11 PHE 99 HB2 0.30 -0.03 -0.00 -0.04 3.15 3.37 2dhgA11 PHE 99 HB3 0.13 -0.11 0.01 -0.04 3.06 3.06 2dhgA11 PHE 99 HD2 -0.08 0.05 0.02 -0.04 7.28 7.24 2dhgA11 PHE 99 HE2 -0.09 -0.03 -0.05 -0.04 7.38 7.17 2dhgA11 PHE 99 HZ -0.11 -0.03 -0.08 -0.04 7.32 7.06 2dhgA11 VAL 100 H -0.16 0.66 0.36 -0.55 8.24 8.56 2dhgA11 VAL 100 HA -0.32 0.51 1.03 -0.75 4.13 4.60 2dhgA11 VAL 100 HB -0.06 0.09 -0.10 -0.04 2.12 2.00 2dhgA11 VAL 100 HG13 0.17 0.01 -0.28 -0.04 0.97 0.82 2dhgA11 VAL 100 HG23 -0.08 -0.05 -0.29 -0.04 0.95 0.49 2dhgA11 GLY 101 H -0.31 0.16 0.28 -0.55 8.43 8.01 2dhgA11 GLY 101 HA2 -0.08 0.15 1.11 -0.51 4.01 4.68 2dhgA11 GLY 101 HA3 -0.22 0.01 0.38 -0.51 4.01 3.67 2dhgA11 ASP 102 H 0.01 0.16 0.27 -0.55 8.40 8.29 2dhgA11 ASP 102 HA -0.00 -0.03 0.37 -0.75 4.63 4.21 2dhgA11 ASP 102 HB2 -0.04 0.38 0.08 -0.04 2.71 3.08 2dhgA11 ASP 102 HB3 -0.02 -0.05 0.14 -0.04 2.70 2.73 2dhgA11 LEU 103 H -0.01 0.37 -0.28 -0.55 8.37 7.90 2dhgA11 LEU 103 HA -0.07 0.28 0.71 -0.75 4.35 4.52 2dhgA11 LEU 103 HB2 -0.06 -0.22 -0.39 -0.04 1.64 0.94 2dhgA11 LEU 103 HB3 -0.07 0.05 -0.18 -0.04 1.64 1.39 2dhgA11 LEU 103 HG -0.08 0.11 -0.54 -0.04 1.64 1.08 2dhgA11 LEU 103 HD13 -0.08 -0.06 -0.41 -0.04 0.93 0.33 2dhgA11 LEU 103 HD23 -0.10 0.01 -0.21 -0.04 0.89 0.55 2dhgA11 THR 104 H -0.05 0.29 0.06 -0.55 8.28 8.03 2dhgA11 THR 104 HA -0.02 0.13 0.32 -0.75 4.39 4.07 2dhgA11 THR 104 HB -0.03 0.03 0.12 -0.04 4.32 4.41 2dhgA11 THR 104 HG23 -0.03 0.07 0.09 -0.04 1.22 1.30 2dhgA11 PRO 105 HA -0.03 0.12 0.49 -0.51 4.44 4.51 2dhgA11 PRO 105 HB2 -0.01 0.00 0.11 -0.04 2.28 2.34 2dhgA11 PRO 105 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 2dhgA11 PRO 105 HG2 -0.01 0.01 0.00 -0.04 2.03 1.99 2dhgA11 PRO 105 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 2dhgA11 PRO 105 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 2dhgA11 PRO 105 HD3 -0.01 0.21 0.17 -0.04 3.65 3.98 2dhgA11 ASP 106 H -0.03 -0.02 -0.82 -0.55 8.40 6.98 2dhgA11 ASP 106 HA -0.02 0.20 0.74 -0.75 4.63 4.80 2dhgA11 ASP 106 HB2 -0.03 -0.05 -0.02 -0.04 2.71 2.58 2dhgA11 ASP 106 HB3 -0.02 0.03 0.11 -0.04 2.70 2.78 2dhgA11 VAL 107 H -0.04 0.42 -0.19 -0.55 8.24 7.88 2dhgA11 VAL 107 HA -0.03 0.12 0.89 -0.75 4.13 4.35 2dhgA11 VAL 107 HB -0.07 0.14 -0.04 -0.04 2.12 2.11 2dhgA11 VAL 107 HG13 -0.08 -0.06 -0.10 -0.04 0.97 0.69 2dhgA11 VAL 107 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.72 2dhgA11 ASP 108 H -0.02 0.10 0.15 -0.55 8.40 8.08 2dhgA11 ASP 108 HA -0.02 0.32 0.84 -0.75 4.63 5.01 2dhgA11 ASP 108 HB2 -0.01 0.15 -0.13 -0.04 2.71 2.68 2dhgA11 ASP 108 HB3 0.01 -0.15 0.04 -0.04 2.70 2.56 2dhgA11 ASP 109 H 0.01 0.28 0.16 -0.55 8.40 8.29 2dhgA11 ASP 109 HA 0.05 0.05 0.27 -0.75 4.63 4.25 2dhgA11 ASP 109 HB2 0.02 0.25 0.11 -0.04 2.71 3.05 2dhgA11 ASP 109 HB3 0.01 -0.11 0.19 -0.04 2.70 2.75 2dhgA11 GLY 110 H 0.04 0.10 -0.18 -0.55 8.43 7.84 2dhgA11 GLY 110 HA2 0.12 0.10 0.37 -0.51 4.01 4.09 2dhgA11 GLY 110 HA3 0.06 0.09 0.27 -0.51 4.01 3.92 2dhgA11 MET 111 H 0.05 0.19 -0.49 -0.55 8.47 7.68 2dhgA11 MET 111 HA 0.07 0.16 0.67 -0.75 4.52 4.67 2dhgA11 MET 111 HB2 -0.00 0.03 0.13 -0.04 2.15 2.26 2dhgA11 MET 111 HB3 -0.00 0.06 -0.02 -0.04 2.03 2.02 2dhgA11 MET 111 HG2 0.03 0.04 -0.06 -0.04 2.63 2.61 2dhgA11 MET 111 HG3 0.01 -0.08 0.02 -0.04 2.56 2.47 2dhgA11 MET 111 HE3 -0.03 -0.00 0.09 -0.04 2.10 2.11 2dhgA11 LEU 112 H 0.07 0.41 0.01 -0.55 8.37 8.31 2dhgA11 LEU 112 HA 0.15 0.10 0.28 -0.75 4.35 4.12 2dhgA11 LEU 112 HB2 0.06 0.07 -0.09 -0.04 1.64 1.64 2dhgA11 LEU 112 HB3 0.13 0.00 -0.06 -0.04 1.64 1.67 2dhgA11 LEU 112 HG 0.35 -0.04 -0.09 -0.04 1.64 1.82 2dhgA11 LEU 112 HD13 0.20 0.02 -0.15 -0.04 0.93 0.96 2dhgA11 LEU 112 HD23 0.07 -0.08 -0.25 -0.04 0.89 0.60 2dhgA11 TYR 113 H 0.25 0.47 -0.47 -0.55 8.29 7.98 2dhgA11 TYR 113 HA 0.13 -0.02 0.57 -0.75 4.56 4.48 2dhgA11 TYR 113 HB2 0.05 -0.11 0.17 -0.04 3.06 3.13 2dhgA11 TYR 113 HB3 0.06 0.13 0.14 -0.04 2.98 3.27 2dhgA11 TYR 113 HD2 0.04 -0.07 0.00 -0.04 7.15 7.08 2dhgA11 TYR 113 HE2 0.03 0.06 -0.16 -0.04 6.85 6.73 2dhgA11 GLU 114 H 0.06 0.33 -0.02 -0.55 8.60 8.43 2dhgA11 GLU 114 HA -0.37 0.05 0.34 -0.75 4.29 3.55 2dhgA11 GLU 114 HB2 0.01 0.11 0.19 -0.04 2.09 2.35 2dhgA11 GLU 114 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.91 2dhgA11 GLU 114 HG2 -0.16 0.01 0.03 -0.04 2.34 2.18 2dhgA11 GLU 114 HG3 -0.13 -0.03 0.06 -0.04 2.34 2.20 2dhgA11 PHE 115 H 0.18 0.48 -0.48 -0.55 8.34 7.97 2dhgA11 PHE 115 HA -0.08 0.05 0.35 -0.75 4.62 4.18 2dhgA11 PHE 115 HB2 -0.05 0.04 -0.05 -0.04 3.15 3.05 2dhgA11 PHE 115 HB3 -0.05 -0.00 -0.03 -0.04 3.06 2.93 2dhgA11 PHE 115 HD2 -0.42 0.02 -0.21 -0.04 7.28 6.63 2dhgA11 PHE 115 HE2 -0.26 -0.03 -0.17 -0.04 7.38 6.88 2dhgA11 PHE 115 HZ -0.13 -0.08 -0.10 -0.04 7.32 6.96 2dhgA11 PHE 116 H 0.28 0.30 -0.40 -0.55 8.34 7.97 2dhgA11 PHE 116 HA 0.08 0.13 0.74 -0.75 4.62 4.82 2dhgA11 PHE 116 HB2 0.18 0.15 0.22 -0.04 3.15 3.66 2dhgA11 PHE 116 HB3 0.32 -0.04 -0.02 -0.04 3.06 3.27 2dhgA11 PHE 116 HD2 0.34 0.14 0.01 -0.04 7.28 7.72 2dhgA11 PHE 116 HE2 0.21 -0.02 -0.12 -0.04 7.38 7.41 2dhgA11 PHE 116 HZ 0.21 0.03 -0.16 -0.04 7.32 7.35 2dhgA11 VAL 117 H 0.16 0.57 0.18 -0.55 8.24 8.60 2dhgA11 VAL 117 HA 0.17 0.18 0.39 -0.75 4.13 4.11 2dhgA11 VAL 117 HB -0.26 -0.04 0.03 -0.04 2.12 1.82 2dhgA11 VAL 117 HG13 -0.42 -0.03 -0.18 -0.04 0.97 0.30 2dhgA11 VAL 117 HG23 0.06 0.00 0.02 -0.04 0.95 0.99 2dhgA11 LYS 118 H -0.05 0.10 -1.10 -0.55 8.42 6.82 2dhgA11 LYS 118 HA -0.07 0.02 0.37 -0.75 4.32 3.89 2dhgA11 LYS 118 HB2 -0.11 0.08 0.06 -0.04 1.87 1.87 2dhgA11 LYS 118 HB3 -0.17 0.04 0.01 -0.04 1.79 1.62 2dhgA11 LYS 118 HG2 -0.16 -0.01 -0.21 -0.04 1.46 1.04 2dhgA11 LYS 118 HG3 -0.10 -0.04 -0.08 -0.04 1.46 1.21 2dhgA11 LYS 118 HD2 -0.08 -0.05 -0.04 -0.04 1.69 1.47 2dhgA11 LYS 118 HD3 -0.08 0.00 -0.03 -0.04 1.68 1.53 2dhgA11 LYS 118 HE2 -0.16 -0.01 -0.04 -0.04 2.99 2.74 2dhgA11 LYS 118 HE3 -0.09 -0.05 -0.03 -0.04 2.99 2.78 2dhgA11 VAL 119 H -0.15 0.24 -0.04 -0.55 8.24 7.74 2dhgA11 VAL 119 HA -0.27 0.03 0.41 -0.75 4.13 3.54 2dhgA11 VAL 119 HB -0.30 -0.00 0.12 -0.04 2.12 1.90 2dhgA11 VAL 119 HG13 0.05 0.06 0.11 -0.04 0.97 1.15 2dhgA11 VAL 119 HG23 -0.79 -0.03 -0.05 -0.04 0.95 0.04 2dhgA11 TYR 120 H 0.11 0.62 -0.43 -0.55 8.29 8.04 2dhgA11 TYR 120 HA 0.04 0.20 0.79 -0.75 4.56 4.84 2dhgA11 TYR 120 HB2 0.26 -0.00 -0.08 -0.04 3.06 3.19 2dhgA11 TYR 120 HB3 0.10 -0.18 -0.08 -0.04 2.98 2.77 2dhgA11 TYR 120 HD2 0.09 -0.02 -0.08 -0.04 7.15 7.10 2dhgA11 TYR 120 HE2 -0.00 -0.03 -0.06 -0.04 6.85 6.72 2dhgA11 PRO 121 HA 0.09 0.26 0.49 -0.51 4.44 4.77 2dhgA11 PRO 121 HB2 0.07 -0.02 0.09 -0.04 2.28 2.38 2dhgA11 PRO 121 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 2dhgA11 PRO 121 HG2 0.08 -0.05 -0.01 -0.04 2.03 2.02 2dhgA11 PRO 121 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 2dhgA11 PRO 121 HD2 0.13 0.02 0.18 -0.04 3.68 3.98 2dhgA11 PRO 121 HD3 0.02 0.30 0.02 -0.04 3.65 3.94 2dhgA11 SER 122 H 0.24 0.04 -0.80 -0.55 8.46 7.40 2dhgA11 SER 122 HA 0.15 0.27 0.73 -0.75 4.49 4.88 2dhgA11 SER 122 HB2 0.17 0.02 0.07 -0.04 3.95 4.16 2dhgA11 SER 122 HB3 0.15 -0.26 0.24 -0.04 3.93 4.02 2dhgA11 CYS 123 H 0.23 0.29 -0.46 -0.55 8.50 8.01 2dhgA11 CYS 123 HA 0.03 0.12 0.79 -0.75 4.58 4.76 2dhgA11 CYS 123 HB2 0.33 0.15 -0.04 -0.04 2.97 3.37 2dhgA11 CYS 123 HB3 0.21 0.02 0.07 -0.04 2.97 3.23 2dhgA11 ARG 124 H -0.23 0.60 0.15 -0.55 8.46 8.42 2dhgA11 ARG 124 HA 0.02 0.20 0.68 -0.75 4.34 4.47 2dhgA11 ARG 124 HB2 -0.11 -0.10 -0.13 -0.04 1.90 1.51 2dhgA11 ARG 124 HB3 -0.06 0.02 -0.06 -0.04 1.80 1.66 2dhgA11 ARG 124 HG2 0.04 -0.08 -0.46 -0.04 1.67 1.12 2dhgA11 ARG 124 HG3 0.01 0.07 -0.18 -0.04 1.67 1.53 2dhgA11 ARG 124 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2dhgA11 ARG 124 HD3 0.03 0.04 -0.13 -0.04 3.22 3.11 2dhgA11 GLY 125 H -0.13 0.06 0.10 -0.55 8.43 7.91 2dhgA11 GLY 125 HA2 -0.13 -0.03 0.32 -0.51 4.01 3.66 2dhgA11 GLY 125 HA3 -0.22 0.21 0.59 -0.51 4.01 4.09 2dhgA11 GLY 126 H 0.14 0.10 0.11 -0.55 8.43 8.24 2dhgA11 GLY 126 HA2 0.02 0.11 0.74 -0.51 4.01 4.37 2dhgA11 GLY 126 HA3 0.16 -0.02 0.03 -0.51 4.01 3.66 2dhgA11 LYS 127 H 0.05 0.49 0.29 -0.55 8.42 8.70 2dhgA11 LYS 127 HA 0.02 0.08 0.98 -0.75 4.32 4.65 2dhgA11 LYS 127 HB2 0.03 0.02 -0.09 -0.04 1.87 1.78 2dhgA11 LYS 127 HB3 0.11 0.20 0.20 -0.04 1.79 2.25 2dhgA11 LYS 127 HG2 0.08 0.00 -0.07 -0.04 1.46 1.42 2dhgA11 LYS 127 HG3 0.07 -0.05 -0.31 -0.04 1.46 1.13 2dhgA11 LYS 127 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 2dhgA11 LYS 127 HD3 0.01 -0.07 0.13 -0.04 1.68 1.71 2dhgA11 LYS 127 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2dhgA11 LYS 127 HE3 0.00 0.02 -0.07 -0.04 2.99 2.91 2dhgA11 VAL 128 H -0.00 0.17 0.15 -0.55 8.24 8.00 2dhgA11 VAL 128 HA -0.10 0.15 1.07 -0.75 4.13 4.51 2dhgA11 VAL 128 HB -0.04 -0.04 -0.21 -0.04 2.12 1.79 2dhgA11 VAL 128 HG13 -0.03 -0.06 0.07 -0.04 0.97 0.92 2dhgA11 VAL 128 HG23 -0.11 0.10 -0.07 -0.04 0.95 0.83 2dhgA11 VAL 129 H -0.29 0.35 0.38 -0.55 8.24 8.13 2dhgA11 VAL 129 HA -0.08 0.07 0.54 -0.75 4.13 3.91 2dhgA11 VAL 129 HB -0.19 0.07 0.07 -0.04 2.12 2.02 2dhgA11 VAL 129 HG13 0.05 -0.00 -0.01 -0.04 0.97 0.96 2dhgA11 VAL 129 HG23 -1.46 -0.03 -0.03 -0.04 0.95 -0.60 2dhgA11 LEU 130 H -0.06 0.19 0.20 -0.55 8.37 8.15 2dhgA11 LEU 130 HA -0.07 0.16 0.69 -0.75 4.35 4.38 2dhgA11 LEU 130 HB2 -0.02 0.08 -0.07 -0.04 1.64 1.58 2dhgA11 LEU 130 HB3 -0.03 -0.18 -0.31 -0.04 1.64 1.09 2dhgA11 LEU 130 HG -0.04 0.03 -0.22 -0.04 1.64 1.37 2dhgA11 LEU 130 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 2dhgA11 LEU 130 HD23 -0.05 0.05 -0.34 -0.04 0.89 0.51 2dhgA11 ASP 131 H -0.02 0.08 0.14 -0.55 8.40 8.06 2dhgA11 ASP 131 HA 0.01 0.28 0.87 -0.75 4.63 5.04 2dhgA11 ASP 131 HB2 0.01 0.18 0.09 -0.04 2.71 2.95 2dhgA11 ASP 131 HB3 0.00 -0.18 0.13 -0.04 2.70 2.62 2dhgA11 GLN 132 H 0.01 0.19 0.17 -0.55 8.47 8.29 2dhgA11 GLN 132 HA 0.01 0.12 0.35 -0.75 4.36 4.07 2dhgA11 GLN 132 HB2 0.01 0.03 0.15 -0.04 2.15 2.30 2dhgA11 GLN 132 HB3 0.01 -0.05 0.13 -0.04 2.02 2.06 2dhgA11 GLN 132 HG2 0.00 0.01 -0.18 -0.04 2.40 2.20 2dhgA11 GLN 132 HG3 0.01 0.03 0.05 -0.04 2.39 2.44 2dhgA11 GLN 132 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 2dhgA11 GLN 132 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2dhgA11 THR 133 H 0.00 -0.04 -0.30 -0.55 8.28 7.40 2dhgA11 THR 133 HA 0.00 0.15 0.50 -0.75 4.39 4.29 2dhgA11 THR 133 HB -0.00 0.07 0.02 -0.04 4.32 4.37 2dhgA11 THR 133 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 2dhgA11 GLY 134 H -0.00 -0.11 -0.19 -0.55 8.43 7.58 2dhgA11 GLY 134 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 2dhgA11 GLY 134 HA3 -0.01 0.24 0.88 -0.51 4.01 4.61 2dhgA11 VAL 135 H -0.01 -0.13 0.11 -0.55 8.24 7.66 2dhgA11 VAL 135 HA -0.02 0.24 0.89 -0.75 4.13 4.49 2dhgA11 VAL 135 HB -0.01 0.11 0.03 -0.04 2.12 2.21 2dhgA11 VAL 135 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 2dhgA11 VAL 135 HG23 -0.00 -0.03 -0.00 -0.04 0.95 0.88 2dhgA11 SER 136 H -0.03 0.21 0.17 -0.55 8.46 8.26 2dhgA11 SER 136 HA -0.08 0.24 0.48 -0.75 4.49 4.38 2dhgA11 SER 136 HB2 -0.05 0.08 0.19 -0.04 3.95 4.13 2dhgA11 SER 136 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.90 2dhgA11 LYS 137 H -0.13 0.42 0.26 -0.55 8.42 8.43 2dhgA11 LYS 137 HA 0.01 0.06 0.40 -0.75 4.32 4.04 2dhgA11 LYS 137 HB2 -0.21 -0.04 -0.02 -0.04 1.87 1.55 2dhgA11 LYS 137 HB3 0.13 -0.00 0.02 -0.04 1.79 1.90 2dhgA11 LYS 137 HG2 -0.00 -0.03 -0.20 -0.04 1.46 1.19 2dhgA11 LYS 137 HG3 -0.10 -0.02 -0.45 -0.04 1.46 0.85 2dhgA11 LYS 137 HD2 0.15 -0.01 -0.06 -0.04 1.69 1.73 2dhgA11 LYS 137 HD3 0.05 -0.04 -0.13 -0.04 1.68 1.52 2dhgA11 LYS 137 HE2 -0.01 0.06 -0.07 -0.04 2.99 2.92 2dhgA11 LYS 137 HE3 0.19 -0.03 -0.08 -0.04 2.99 3.02 2dhgA11 GLY 138 H -0.09 0.02 -0.25 -0.55 8.43 7.56 2dhgA11 GLY 138 HA2 -0.00 0.39 0.24 -0.51 4.01 4.13 2dhgA11 GLY 138 HA3 0.07 0.20 0.91 -0.51 4.01 4.67 2dhgA11 TYR 139 H -0.19 0.08 0.18 -0.55 8.29 7.81 2dhgA11 TYR 139 HA -0.13 0.12 0.47 -0.75 4.56 4.26 2dhgA11 TYR 139 HB2 0.04 0.27 0.38 -0.04 3.06 3.72 2dhgA11 TYR 139 HB3 0.03 0.00 -0.19 -0.04 2.98 2.78 2dhgA11 TYR 139 HD2 -0.18 0.06 -0.17 -0.04 7.15 6.82 2dhgA11 TYR 139 HE2 0.19 0.01 -0.09 -0.04 6.85 6.92 2dhgA11 GLY 140 H -0.09 0.85 0.44 -0.55 8.43 9.08 2dhgA11 GLY 140 HA2 -0.46 -0.06 0.51 -0.51 4.01 3.49 2dhgA11 GLY 140 HA3 -0.21 0.12 0.63 -0.51 4.01 4.04 2dhgA11 PHE 141 H 0.04 0.72 0.41 -0.55 8.34 8.96 2dhgA11 PHE 141 HA 0.14 0.24 0.94 -0.75 4.62 5.19 2dhgA11 PHE 141 HB2 0.07 -0.04 0.01 -0.04 3.15 3.15 2dhgA11 PHE 141 HB3 0.11 0.07 0.12 -0.04 3.06 3.32 2dhgA11 PHE 141 HD2 0.20 -0.02 -0.05 -0.04 7.28 7.37 2dhgA11 PHE 141 HE2 0.08 -0.03 -0.06 -0.04 7.38 7.34 2dhgA11 PHE 141 HZ 0.14 0.00 -0.06 -0.04 7.32 7.37 2dhgA11 VAL 142 H 0.13 0.47 0.38 -0.55 8.24 8.66 2dhgA11 VAL 142 HA -0.06 0.24 1.12 -0.75 4.13 4.68 2dhgA11 VAL 142 HB -0.56 -0.04 0.17 -0.04 2.12 1.65 2dhgA11 VAL 142 HG13 -0.07 0.00 -0.15 -0.04 0.97 0.71 2dhgA11 VAL 142 HG23 -0.31 -0.01 -0.05 -0.04 0.95 0.54 2dhgA11 LYS 143 H -0.44 0.20 0.30 -0.55 8.42 7.93 2dhgA11 LYS 143 HA -0.08 0.35 1.10 -0.75 4.32 4.94 2dhgA11 LYS 143 HB2 -0.13 -0.02 0.05 -0.04 1.87 1.73 2dhgA11 LYS 143 HB3 -0.07 0.06 0.11 -0.04 1.79 1.84 2dhgA11 LYS 143 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 2dhgA11 LYS 143 HG3 -0.04 0.04 -0.39 -0.04 1.46 1.02 2dhgA11 LYS 143 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.55 2dhgA11 LYS 143 HD3 -0.04 -0.01 -0.08 -0.04 1.68 1.51 2dhgA11 LYS 143 HE2 -0.06 0.04 -0.14 -0.04 2.99 2.78 2dhgA11 LYS 143 HE3 -0.05 0.00 -0.11 -0.04 2.99 2.79 2dhgA11 PHE 144 H 0.14 0.59 0.39 -0.55 8.34 8.91 2dhgA11 PHE 144 HA 0.07 0.14 0.93 -0.75 4.62 5.00 2dhgA11 PHE 144 HB2 0.06 -0.02 -0.10 -0.04 3.15 3.05 2dhgA11 PHE 144 HB3 0.02 -0.08 0.12 -0.04 3.06 3.07 2dhgA11 PHE 144 HD2 0.00 0.02 -0.37 -0.04 7.28 6.89 2dhgA11 PHE 144 HE2 -0.08 -0.00 -0.17 -0.04 7.38 7.09 2dhgA11 PHE 144 HZ -0.84 0.02 -0.11 -0.04 7.32 6.35 2dhgA11 THR 145 H 0.28 0.55 0.32 -0.55 8.28 8.88 2dhgA11 THR 145 HA 0.25 0.21 0.89 -0.75 4.39 4.99 2dhgA11 THR 145 HB 0.12 -0.00 0.05 -0.04 4.32 4.45 2dhgA11 THR 145 HG23 0.10 0.03 -0.21 -0.04 1.22 1.09 2dhgA11 ASP 146 H 0.14 0.09 0.16 -0.55 8.40 8.23 2dhgA11 ASP 146 HA -0.05 0.26 0.99 -0.75 4.63 5.07 2dhgA11 ASP 146 HB2 0.04 0.10 0.05 -0.04 2.71 2.86 2dhgA11 ASP 146 HB3 -0.04 -0.12 0.16 -0.04 2.70 2.66 2dhgA11 GLU 147 H -0.47 0.33 0.12 -0.55 8.60 8.03 2dhgA11 GLU 147 HA -0.65 0.09 0.39 -0.75 4.29 3.37 2dhgA11 GLU 147 HB2 -1.09 0.08 0.09 -0.04 2.09 1.12 2dhgA11 GLU 147 HB3 -0.32 0.04 0.00 -0.04 1.99 1.68 2dhgA11 GLU 147 HG2 -0.24 -0.06 0.07 -0.04 2.34 2.07 2dhgA11 GLU 147 HG3 -0.43 0.06 0.04 -0.04 2.34 1.96 2dhgA11 LEU 148 H -0.19 0.07 -0.24 -0.55 8.37 7.47 2dhgA11 LEU 148 HA -0.12 0.15 0.40 -0.75 4.35 4.02 2dhgA11 LEU 148 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.51 2dhgA11 LEU 148 HB3 -0.06 0.08 0.03 -0.04 1.64 1.65 2dhgA11 LEU 148 HG -0.08 -0.10 0.06 -0.04 1.64 1.48 2dhgA11 LEU 148 HD13 -0.03 0.03 0.02 -0.04 0.93 0.91 2dhgA11 LEU 148 HD23 -0.05 0.03 0.01 -0.04 0.89 0.83 2dhgA11 GLU 149 H -0.19 0.12 -0.34 -0.55 8.60 7.65 2dhgA11 GLU 149 HA -0.21 0.17 0.66 -0.75 4.29 4.16 2dhgA11 GLU 149 HB2 -0.29 0.04 0.02 -0.04 2.09 1.82 2dhgA11 GLU 149 HB3 -0.40 0.06 0.00 -0.04 1.99 1.61 2dhgA11 GLU 149 HG2 0.02 0.05 -0.10 -0.04 2.34 2.27 2dhgA11 GLU 149 HG3 -0.03 -0.08 0.01 -0.04 2.34 2.21 2dhgA11 GLN 150 H -0.38 0.39 -0.07 -0.55 8.47 7.86 2dhgA11 GLN 150 HA -0.98 0.02 0.24 -0.75 4.36 2.88 2dhgA11 GLN 150 HB2 -0.26 0.02 -0.01 -0.04 2.15 1.86 2dhgA11 GLN 150 HB3 -0.27 0.12 0.09 -0.04 2.02 1.92 2dhgA11 GLN 150 HG2 -0.14 0.01 -0.29 -0.04 2.40 1.95 2dhgA11 GLN 150 HG3 0.04 -0.04 -0.23 -0.04 2.39 2.12 2dhgA11 GLN 150 HE21 0.10 0.09 -0.12 -0.04 6.97 7.00 2dhgA11 GLN 150 HE22 0.12 0.05 0.04 -0.04 7.69 7.86 2dhgA11 LYS 151 H -0.24 0.32 -0.46 -0.55 8.42 7.49 2dhgA11 LYS 151 HA -0.11 0.08 0.51 -0.75 4.32 4.05 2dhgA11 LYS 151 HB2 -0.11 0.10 0.03 -0.04 1.87 1.85 2dhgA11 LYS 151 HB3 -0.06 -0.00 -0.01 -0.04 1.79 1.67 2dhgA11 LYS 151 HG2 -0.06 -0.02 -0.03 -0.04 1.46 1.32 2dhgA11 LYS 151 HG3 -0.10 0.09 0.02 -0.04 1.46 1.43 2dhgA11 LYS 151 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 2dhgA11 LYS 151 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2dhgA11 LYS 151 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2dhgA11 LYS 151 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2dhgA11 ARG 152 H -0.21 0.16 -0.27 -0.55 8.46 7.59 2dhgA11 ARG 152 HA -0.03 0.03 0.39 -0.75 4.34 3.98 2dhgA11 ARG 152 HB2 -0.21 0.06 0.26 -0.04 1.90 1.97 2dhgA11 ARG 152 HB3 0.15 -0.02 0.04 -0.04 1.80 1.93 2dhgA11 ARG 152 HG2 0.01 -0.04 0.09 -0.04 1.67 1.69 2dhgA11 ARG 152 HG3 -0.06 0.27 0.21 -0.04 1.67 2.05 2dhgA11 ARG 152 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 2dhgA11 ARG 152 HD3 0.10 -0.07 0.02 -0.04 3.22 3.23 2dhgA11 ALA 153 H -0.39 0.51 -0.43 -0.55 8.40 7.54 2dhgA11 ALA 153 HA 0.18 -0.03 0.52 -0.75 4.34 4.26 2dhgA11 ALA 153 HB3 -0.09 0.05 -0.04 -0.04 1.41 1.29 2dhgA11 LEU 154 H -0.08 0.29 -0.19 -0.55 8.37 7.85 2dhgA11 LEU 154 HA 0.06 -0.03 0.28 -0.75 4.35 3.91 2dhgA11 LEU 154 HB2 -0.02 0.23 0.18 -0.04 1.64 1.99 2dhgA11 LEU 154 HB3 0.02 -0.00 -0.06 -0.04 1.64 1.56 2dhgA11 LEU 154 HG -0.03 0.16 0.09 -0.04 1.64 1.81 2dhgA11 LEU 154 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.77 2dhgA11 LEU 154 HD23 0.07 0.03 -0.11 -0.04 0.89 0.84 2dhgA11 THR 155 H 0.01 0.26 -0.42 -0.55 8.28 7.58 2dhgA11 THR 155 HA 0.03 0.13 0.72 -0.75 4.39 4.51 2dhgA11 THR 155 HB 0.01 -0.04 0.02 -0.04 4.32 4.28 2dhgA11 THR 155 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 2dhgA11 GLU 156 H 0.06 0.41 0.03 -0.55 8.60 8.56 2dhgA11 GLU 156 HA 0.04 0.05 0.50 -0.75 4.29 4.13 2dhgA11 GLU 156 HB2 0.19 -0.09 0.27 -0.04 2.09 2.41 2dhgA11 GLU 156 HB3 0.07 -0.04 0.04 -0.04 1.99 2.02 2dhgA11 GLU 156 HG2 0.07 -0.00 0.19 -0.04 2.34 2.55 2dhgA11 GLU 156 HG3 0.16 -0.10 0.04 -0.04 2.34 2.39 2dhgA11 CYS 157 H 0.15 0.13 0.20 -0.55 8.50 8.43 2dhgA11 CYS 157 HA 0.04 0.02 0.37 -0.75 4.58 4.25 2dhgA11 CYS 157 HB2 0.26 0.05 0.05 -0.04 2.97 3.29 2dhgA11 CYS 157 HB3 0.16 -0.07 -0.03 -0.04 2.97 2.99 2dhgA11 GLN 158 H 0.08 0.05 -1.16 -0.55 8.47 6.89 2dhgA11 GLN 158 HA 0.07 -0.15 0.37 -0.75 4.36 3.90 2dhgA11 GLN 158 HB2 0.04 0.09 0.16 -0.04 2.15 2.40 2dhgA11 GLN 158 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 2dhgA11 GLN 158 HG2 0.03 -0.06 0.13 -0.04 2.40 2.47 2dhgA11 GLN 158 HG3 0.03 -0.07 -0.02 -0.04 2.39 2.29 2dhgA11 GLN 158 HE21 0.04 0.14 0.19 -0.04 6.97 7.30 2dhgA11 GLN 158 HE22 0.04 0.02 0.28 -0.04 7.69 8.00 2dhgA11 GLY 159 H 0.04 0.08 0.36 -0.55 8.43 8.36 2dhgA11 GLY 159 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 2dhgA11 GLY 159 HA3 0.02 -0.01 0.45 -0.51 4.01 3.95 2dhgA11 ALA 160 H 0.06 0.21 -0.01 -0.55 8.40 8.11 2dhgA11 ALA 160 HA 0.10 -0.01 0.43 -0.75 4.34 4.10 2dhgA11 ALA 160 HB3 0.21 -0.02 0.10 -0.04 1.41 1.66 2dhgA11 VAL 161 H 0.06 0.11 0.31 -0.55 8.24 8.17 2dhgA11 VAL 161 HA -0.02 0.27 0.57 -0.75 4.13 4.19 2dhgA11 VAL 161 HB 0.02 -0.08 0.13 -0.04 2.12 2.14 2dhgA11 VAL 161 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.73 2dhgA11 VAL 161 HG23 0.00 0.06 0.02 -0.04 0.95 0.99 2dhgA11 GLY 162 H 0.13 0.01 0.04 -0.55 8.43 8.07 2dhgA11 GLY 162 HA2 0.08 0.02 0.27 -0.51 4.01 3.87 2dhgA11 GLY 162 HA3 0.30 -0.02 0.25 -0.51 4.01 4.03 2dhgA11 LEU 163 H -0.27 0.04 -0.87 -0.55 8.37 6.72 2dhgA11 LEU 163 HA -0.38 -0.03 0.68 -0.75 4.35 3.87 2dhgA11 LEU 163 HB2 -3.22 -0.07 -0.12 -0.04 1.64 -1.81 2dhgA11 LEU 163 HB3 -0.91 0.14 -0.02 -0.04 1.64 0.81 2dhgA11 LEU 163 HG -0.36 0.02 -0.29 -0.04 1.64 0.96 2dhgA11 LEU 163 HD13 -0.29 -0.02 -0.23 -0.04 0.93 0.36 2dhgA11 LEU 163 HD23 -0.39 -0.03 -0.16 -0.04 0.89 0.26 2dhgA11 GLY 164 H -0.14 0.03 0.06 -0.55 8.43 7.84 2dhgA11 GLY 164 HA2 -0.08 -0.14 0.35 -0.51 4.01 3.63 2dhgA11 GLY 164 HA3 -0.11 0.05 0.44 -0.51 4.01 3.88 2dhgA11 SER 165 H -0.04 -0.02 0.12 -0.55 8.46 7.97 2dhgA11 SER 165 HA -0.03 0.07 0.32 -0.75 4.49 4.10 2dhgA11 SER 165 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.90 2dhgA11 SER 165 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 2dhgA11 LYS 166 H -0.05 -0.17 -0.34 -0.55 8.42 7.31 2dhgA11 LYS 166 HA -0.03 0.11 0.83 -0.75 4.32 4.49 2dhgA11 LYS 166 HB2 -0.04 -0.14 0.07 -0.04 1.87 1.73 2dhgA11 LYS 166 HB3 -0.03 0.13 0.09 -0.04 1.79 1.95 2dhgA11 LYS 166 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.42 2dhgA11 LYS 166 HG3 -0.02 -0.15 -0.06 -0.04 1.46 1.19 2dhgA11 LYS 166 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 2dhgA11 LYS 166 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 2dhgA11 LYS 166 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2dhgA11 LYS 166 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2dhgA11 PRO 167 HA -0.04 0.26 0.28 -0.51 4.44 4.43 2dhgA11 PRO 167 HB2 -0.01 -0.06 -0.07 -0.04 2.28 2.09 2dhgA11 PRO 167 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 2dhgA11 PRO 167 HG2 -0.02 -0.04 -0.02 -0.04 2.03 1.91 2dhgA11 PRO 167 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.03 2dhgA11 PRO 167 HD2 -0.02 -0.01 0.22 -0.04 3.68 3.83 2dhgA11 PRO 167 HD3 -0.02 0.14 0.21 -0.04 3.65 3.95 2dhgA11 VAL 168 H -0.02 0.12 -0.07 -0.55 8.24 7.72 2dhgA11 VAL 168 HA -0.07 0.45 0.95 -0.75 4.13 4.71 2dhgA11 VAL 168 HB -0.03 -0.15 -0.03 -0.04 2.12 1.88 2dhgA11 VAL 168 HG13 -0.13 0.10 -0.17 -0.04 0.97 0.72 2dhgA11 VAL 168 HG23 0.01 -0.01 0.06 -0.04 0.95 0.96 2dhgA11 ARG 169 H -0.12 0.15 0.15 -0.55 8.46 8.09 2dhgA11 ARG 169 HA -0.02 0.09 0.87 -0.75 4.34 4.53 2dhgA11 ARG 169 HB2 -0.03 0.07 0.03 -0.04 1.90 1.92 2dhgA11 ARG 169 HB3 -0.06 0.02 0.01 -0.04 1.80 1.72 2dhgA11 ARG 169 HG2 -0.40 -0.20 0.12 -0.04 1.67 1.15 2dhgA11 ARG 169 HG3 -0.19 0.06 -0.26 -0.04 1.67 1.24 2dhgA11 ARG 169 HD2 -0.07 -0.00 -0.03 -0.04 3.22 3.08 2dhgA11 ARG 169 HD3 -0.12 -0.02 -0.07 -0.04 3.22 2.97 2dhgA11 LEU 170 H 0.02 0.14 0.26 -0.55 8.37 8.24 2dhgA11 LEU 170 HA 0.02 0.41 0.99 -0.75 4.35 5.01 2dhgA11 LEU 170 HB2 0.07 0.15 0.20 -0.04 1.64 2.03 2dhgA11 LEU 170 HB3 0.10 -0.06 0.05 -0.04 1.64 1.69 2dhgA11 LEU 170 HG 0.10 -0.07 -0.12 -0.04 1.64 1.51 2dhgA11 LEU 170 HD13 0.18 -0.01 -0.38 -0.04 0.93 0.68 2dhgA11 LEU 170 HD23 0.25 -0.01 -0.33 -0.04 0.89 0.76 2dhgA11 SER 171 H 0.13 0.27 0.36 -0.55 8.46 8.67 2dhgA11 SER 171 HA 0.11 0.18 0.66 -0.75 4.49 4.69 2dhgA11 SER 171 HB2 0.44 -0.05 -0.09 -0.04 3.95 4.21 2dhgA11 SER 171 HB3 0.19 -0.02 0.11 -0.04 3.93 4.17 2dhgA11 VAL 172 H 0.12 0.20 0.11 -0.55 8.24 8.12 2dhgA11 VAL 172 HA 0.11 0.19 1.03 -0.75 4.13 4.71 2dhgA11 VAL 172 HB 0.05 -0.01 0.23 -0.04 2.12 2.35 2dhgA11 VAL 172 HG13 0.05 0.03 0.03 -0.04 0.97 1.04 2dhgA11 VAL 172 HG23 0.05 0.00 -0.03 -0.04 0.95 0.93 2dhgA11 ALA 173 H 0.17 0.14 0.07 -0.55 8.40 8.23 2dhgA11 ALA 173 HA 0.02 0.07 0.43 -0.75 4.34 4.10 2dhgA11 ALA 173 HB3 0.10 -0.01 -0.09 -0.04 1.41 1.37 2dhgA11 ILE 174 H -0.07 0.13 0.12 -0.55 8.25 7.88 2dhgA11 ILE 174 HA -0.02 0.23 0.94 -0.75 4.18 4.58 2dhgA11 ILE 174 HB -0.05 -0.06 0.15 -0.04 1.89 1.89 2dhgA11 ILE 174 HG12 -0.00 0.06 -0.08 -0.04 1.49 1.42 2dhgA11 ILE 174 HG13 -0.01 -0.00 -0.28 -0.04 1.21 0.88 2dhgA11 ILE 174 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.85 2dhgA11 ILE 174 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.81 2dhgA11 PRO 175 HA -0.10 0.06 0.34 -0.51 4.44 4.23 2dhgA11 PRO 175 HB2 -0.05 0.02 0.01 -0.04 2.28 2.22 2dhgA11 PRO 175 HB3 -0.06 0.01 0.03 -0.04 2.02 1.96 2dhgA11 PRO 175 HG2 -0.04 0.07 -0.12 -0.04 2.03 1.90 2dhgA11 PRO 175 HG3 -0.04 0.06 -0.02 -0.04 2.03 1.99 2dhgA11 PRO 175 HD2 -0.02 0.12 0.17 -0.04 3.68 3.91 2dhgA11 PRO 175 HD3 -0.03 0.18 0.05 -0.04 3.65 3.81 2dhgA11 LYS 176 H -0.06 0.09 0.07 -0.55 8.42 7.97 2dhgA11 LYS 176 HA -0.05 0.03 0.32 -0.75 4.32 3.87 2dhgA11 LYS 176 HB2 -0.04 -0.01 0.18 -0.04 1.87 1.95 2dhgA11 LYS 176 HB3 -0.03 0.00 0.09 -0.04 1.79 1.81 2dhgA11 LYS 176 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 2dhgA11 LYS 176 HG3 -0.04 0.03 0.02 -0.04 1.46 1.43 2dhgA11 LYS 176 HD2 -0.05 -0.02 0.08 -0.04 1.69 1.65 2dhgA11 LYS 176 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 2dhgA11 LYS 176 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 2dhgA11 LYS 176 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.82 2dhgA11 ALA 177 H -0.04 0.21 0.25 -0.55 8.40 8.27 2dhgA11 ALA 177 HA -0.02 0.15 0.83 -0.75 4.34 4.55 2dhgA11 ALA 177 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 2dhgA11 SER 178 H -0.02 0.30 -0.10 -0.55 8.46 8.10 2dhgA11 SER 178 HA -0.02 0.21 0.83 -0.75 4.49 4.76 2dhgA11 SER 178 HB2 -0.02 -0.02 -0.12 -0.04 3.95 3.75 2dhgA11 SER 178 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 2dhgA11 ARG 179 H -0.01 0.20 0.10 -0.55 8.46 8.19 2dhgA11 ARG 179 HA -0.01 0.15 0.96 -0.75 4.34 4.69 2dhgA11 ARG 179 HB2 -0.01 -0.01 -0.09 -0.04 1.90 1.75 2dhgA11 ARG 179 HB3 -0.01 0.01 0.03 -0.04 1.80 1.79 2dhgA11 ARG 179 HG2 -0.01 0.06 0.01 -0.04 1.67 1.69 2dhgA11 ARG 179 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 2dhgA11 ARG 179 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.10 2dhgA11 ARG 179 HD3 -0.01 0.07 -0.07 -0.04 3.22 3.17 2dhgA11 VAL 180 H -0.01 0.13 0.11 -0.55 8.24 7.92 2dhgA11 VAL 180 HA -0.01 0.03 0.43 -0.75 4.13 3.83 2dhgA11 VAL 180 HB -0.01 0.00 0.09 -0.04 2.12 2.17 2dhgA11 VAL 180 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 2dhgA11 VAL 180 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.83 2dhgA11 LYS 181 H -0.01 0.19 0.19 -0.55 8.42 8.24 2dhgA11 LYS 181 HA -0.01 0.12 0.53 -0.75 4.32 4.20 2dhgA11 LYS 181 HB2 -0.01 0.11 -0.39 -0.04 1.87 1.54 2dhgA11 LYS 181 HB3 -0.01 -0.05 -0.08 -0.04 1.79 1.61 2dhgA11 LYS 181 HG2 -0.01 0.04 -0.12 -0.04 1.46 1.34 2dhgA11 LYS 181 HG3 -0.01 0.01 0.08 -0.04 1.46 1.51 2dhgA11 LYS 181 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.59 2dhgA11 LYS 181 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 2dhgA11 LYS 181 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2dhgA11 LYS 181 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2dhgA11 PRO 182 HA -0.00 0.04 0.43 -0.51 4.44 4.40 2dhgA11 PRO 182 HB2 -0.00 0.05 0.13 -0.04 2.28 2.42 2dhgA11 PRO 182 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2dhgA11 PRO 182 HG2 -0.00 0.04 0.16 -0.04 2.03 2.19 2dhgA11 PRO 182 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2dhgA11 PRO 182 HD2 -0.00 0.13 0.18 -0.04 3.68 3.94 2dhgA11 PRO 182 HD3 -0.00 0.12 0.12 -0.04 3.65 3.85 2dhgA11 VAL 183 H -0.01 0.25 0.26 -0.55 8.24 8.19 2dhgA11 VAL 183 HA -0.00 0.13 0.77 -0.75 4.13 4.27 2dhgA11 VAL 183 HB -0.01 -0.01 0.25 -0.04 2.12 2.31 2dhgA11 VAL 183 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 2dhgA11 VAL 183 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 2dhgA11 GLU 184 H -0.00 0.36 -0.00 -0.55 8.60 8.41 2dhgA11 GLU 184 HA -0.00 0.02 0.44 -0.75 4.29 4.00 2dhgA11 GLU 184 HB2 -0.00 0.17 -0.21 -0.04 2.09 2.01 2dhgA11 GLU 184 HB3 -0.00 -0.05 -0.15 -0.04 1.99 1.74 2dhgA11 GLU 184 HG2 -0.00 0.11 -0.17 -0.04 2.34 2.24 2dhgA11 GLU 184 HG3 -0.00 0.01 0.08 -0.04 2.34 2.38 2dhgA11 SER 185 H -0.00 0.17 0.13 -0.55 8.46 8.21 2dhgA11 SER 185 HA -0.00 0.14 0.92 -0.75 4.49 4.79 2dhgA11 SER 185 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2dhgA11 SER 185 HB3 -0.00 0.12 -0.06 -0.04 3.93 3.95 2dhgA11 GLY 186 H -0.00 0.11 0.10 -0.55 8.43 8.09 2dhgA11 GLY 186 HA2 -0.00 0.09 0.54 -0.51 4.01 4.14 2dhgA11 GLY 186 HA3 -0.00 0.00 0.38 -0.51 4.01 3.88 2dhgA11 PRO 187 HA -0.00 0.05 0.42 -0.51 4.44 4.40 2dhgA11 PRO 187 HB2 -0.00 0.00 -0.17 -0.04 2.28 2.07 2dhgA11 PRO 187 HB3 -0.00 0.03 0.04 -0.04 2.02 2.06 2dhgA11 PRO 187 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 2dhgA11 PRO 187 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 2dhgA11 PRO 187 HD2 -0.00 0.02 0.22 -0.04 3.68 3.87 2dhgA11 PRO 187 HD3 -0.00 0.13 0.16 -0.04 3.65 3.89 2dhgA11 SER 188 H -0.00 0.09 0.14 -0.55 8.46 8.13 2dhgA11 SER 188 HA -0.00 0.18 0.68 -0.75 4.49 4.59 2dhgA11 SER 188 HB2 -0.00 0.01 0.02 -0.04 3.95 3.93 2dhgA11 SER 188 HB3 -0.00 0.06 0.07 -0.04 3.93 4.01 2dhgA11 SER 189 H -0.00 0.17 0.13 -0.55 8.46 8.21 2dhgA11 SER 189 HA -0.00 0.09 0.54 -0.75 4.49 4.37 2dhgA11 SER 189 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2dhgA11 SER 189 HB3 -0.00 0.10 -0.26 -0.04 3.93 3.74 2dhgA11 GLY 190 H -0.00 0.15 0.01 -0.55 8.43 8.04 2dhgA11 GLY 190 HA2 -0.00 0.10 0.22 -0.51 4.01 3.82 2dhgA11 GLY 190 HA3 -0.00 0.06 0.19 -0.51 4.01 3.75