============================================================================= 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 -4.581 2.058 3.884 -99.200 -91.000 PHE 13 1.000 -15.319 -9.533 -3.599 -99.200 -91.000 TYR 27 0.840 -14.475 -5.256 14.839 -99.200 -91.000 PHE 29 1.000 -12.243 -15.490 9.917 -99.200 -91.000 PHE 30 1.000 -10.956 -10.140 7.414 -99.200 -91.000 TYR 34 0.840 -3.977 -9.466 9.124 -99.200 -91.000 TYR 53 0.840 -21.493 -8.831 -2.423 -99.200 -91.000 PHE 55 1.000 -17.661 -5.217 -0.982 -99.200 -91.000 PHE 58 1.000 -8.279 -5.205 7.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhgA19 GLY 87 HA2 0.00 -0.03 0.13 -0.51 4.01 3.61 2dhgA19 GLY 87 HA3 0.00 -0.05 0.20 -0.51 4.01 3.66 2dhgA19 SER 88 H 0.01 0.21 0.10 -0.55 8.46 8.23 2dhgA19 SER 88 HA 0.01 0.17 0.86 -0.75 4.49 4.77 2dhgA19 SER 88 HB2 0.00 -0.05 0.06 -0.04 3.95 3.92 2dhgA19 SER 88 HB3 0.00 0.06 -0.14 -0.04 3.93 3.80 2dhgA19 SER 89 H 0.02 0.15 0.12 -0.55 8.46 8.21 2dhgA19 SER 89 HA 0.04 0.07 0.29 -0.75 4.49 4.14 2dhgA19 SER 89 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 2dhgA19 SER 89 HB3 0.03 -0.06 0.00 -0.04 3.93 3.87 2dhgA19 GLY 90 H 0.02 -0.01 -0.44 -0.55 8.43 7.45 2dhgA19 GLY 90 HA2 0.01 0.11 0.39 -0.51 4.01 4.01 2dhgA19 GLY 90 HA3 0.01 -0.01 0.20 -0.51 4.01 3.70 2dhgA19 SER 91 H 0.02 0.03 -0.03 -0.55 8.46 7.93 2dhgA19 SER 91 HA 0.01 0.15 0.83 -0.75 4.49 4.72 2dhgA19 SER 91 HB2 0.01 -0.00 0.05 -0.04 3.95 3.97 2dhgA19 SER 91 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 2dhgA19 SER 92 H 0.00 0.06 0.11 -0.55 8.46 8.09 2dhgA19 SER 92 HA 0.01 0.10 0.36 -0.75 4.49 4.20 2dhgA19 SER 92 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.97 2dhgA19 SER 92 HB3 -0.00 0.04 0.10 -0.04 3.93 4.03 2dhgA19 GLY 93 H -0.02 0.08 0.11 -0.55 8.43 8.05 2dhgA19 GLY 93 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 2dhgA19 GLY 93 HA3 -0.04 0.21 0.89 -0.51 4.01 4.57 2dhgA19 PRO 94 HA -0.19 0.06 0.45 -0.51 4.44 4.26 2dhgA19 PRO 94 HB2 -0.10 0.05 0.18 -0.04 2.28 2.37 2dhgA19 PRO 94 HB3 -0.03 0.01 0.14 -0.04 2.02 2.11 2dhgA19 PRO 94 HG2 -0.07 0.06 0.18 -0.04 2.03 2.16 2dhgA19 PRO 94 HG3 -0.03 0.03 0.13 -0.04 2.03 2.13 2dhgA19 PRO 94 HD2 -0.05 0.12 0.20 -0.04 3.68 3.91 2dhgA19 PRO 94 HD3 -0.03 -0.03 0.23 -0.04 3.65 3.78 2dhgA19 GLU 95 H -0.56 0.38 0.33 -0.55 8.60 8.21 2dhgA19 GLU 95 HA -0.41 0.09 0.66 -0.75 4.29 3.87 2dhgA19 GLU 95 HB2 -0.14 -0.03 -0.02 -0.04 2.09 1.85 2dhgA19 GLU 95 HB3 -0.16 0.07 -0.20 -0.04 1.99 1.66 2dhgA19 GLU 95 HG2 -0.14 0.21 -0.12 -0.04 2.34 2.24 2dhgA19 GLU 95 HG3 -0.10 -0.03 -0.00 -0.04 2.34 2.17 2dhgA19 TYR 96 H -0.16 0.24 0.14 -0.55 8.29 7.95 2dhgA19 TYR 96 HA 0.04 0.18 0.86 -0.75 4.56 4.89 2dhgA19 TYR 96 HB2 0.13 -0.05 -0.02 -0.04 3.06 3.07 2dhgA19 TYR 96 HB3 0.05 0.02 -0.02 -0.04 2.98 3.00 2dhgA19 TYR 96 HD2 0.04 0.13 -0.28 -0.04 7.15 7.00 2dhgA19 TYR 96 HE2 0.02 0.20 -0.06 -0.04 6.85 6.96 2dhgA19 SER 97 H 0.14 0.27 0.20 -0.55 8.46 8.52 2dhgA19 SER 97 HA 0.12 0.23 1.13 -0.75 4.49 5.21 2dhgA19 SER 97 HB2 0.09 0.07 0.13 -0.04 3.95 4.21 2dhgA19 SER 97 HB3 0.03 -0.07 -0.04 -0.04 3.93 3.80 2dhgA19 LEU 98 H 0.15 0.42 0.32 -0.55 8.37 8.72 2dhgA19 LEU 98 HA 0.19 0.25 1.14 -0.75 4.35 5.17 2dhgA19 LEU 98 HB2 0.16 -0.09 0.02 -0.04 1.64 1.69 2dhgA19 LEU 98 HB3 0.14 0.05 0.07 -0.04 1.64 1.85 2dhgA19 LEU 98 HG 0.23 -0.10 -0.39 -0.04 1.64 1.35 2dhgA19 LEU 98 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.65 2dhgA19 LEU 98 HD23 0.05 0.05 -0.02 -0.04 0.89 0.93 2dhgA19 PHE 99 H 0.30 0.52 0.33 -0.55 8.34 8.94 2dhgA19 PHE 99 HA 0.31 0.21 0.99 -0.75 4.62 5.38 2dhgA19 PHE 99 HB2 0.32 -0.02 -0.01 -0.04 3.15 3.39 2dhgA19 PHE 99 HB3 0.14 -0.09 0.03 -0.04 3.06 3.09 2dhgA19 PHE 99 HD2 -0.07 0.06 0.02 -0.04 7.28 7.25 2dhgA19 PHE 99 HE2 -0.09 -0.03 -0.05 -0.04 7.38 7.16 2dhgA19 PHE 99 HZ -0.10 -0.04 -0.08 -0.04 7.32 7.06 2dhgA19 VAL 100 H -0.15 0.64 0.34 -0.55 8.24 8.53 2dhgA19 VAL 100 HA -0.33 0.46 0.95 -0.75 4.13 4.46 2dhgA19 VAL 100 HB -0.06 0.08 -0.12 -0.04 2.12 1.98 2dhgA19 VAL 100 HG13 0.20 -0.00 -0.31 -0.04 0.97 0.82 2dhgA19 VAL 100 HG23 -0.05 -0.07 -0.22 -0.04 0.95 0.57 2dhgA19 GLY 101 H -0.31 0.08 0.25 -0.55 8.43 7.91 2dhgA19 GLY 101 HA2 -0.08 0.16 1.12 -0.51 4.01 4.71 2dhgA19 GLY 101 HA3 -0.20 0.02 0.39 -0.51 4.01 3.70 2dhgA19 ASP 102 H 0.01 0.19 0.28 -0.55 8.40 8.33 2dhgA19 ASP 102 HA -0.01 -0.03 0.36 -0.75 4.63 4.20 2dhgA19 ASP 102 HB2 -0.05 0.15 -0.21 -0.04 2.71 2.56 2dhgA19 ASP 102 HB3 -0.03 0.01 0.20 -0.04 2.70 2.83 2dhgA19 LEU 103 H -0.02 0.32 -0.39 -0.55 8.37 7.75 2dhgA19 LEU 103 HA -0.08 0.24 0.60 -0.75 4.35 4.36 2dhgA19 LEU 103 HB2 -0.06 -0.23 -0.35 -0.04 1.64 0.95 2dhgA19 LEU 103 HB3 -0.07 0.05 -0.17 -0.04 1.64 1.40 2dhgA19 LEU 103 HG -0.08 0.04 -0.55 -0.04 1.64 1.01 2dhgA19 LEU 103 HD13 -0.09 -0.02 -0.39 -0.04 0.93 0.39 2dhgA19 LEU 103 HD23 -0.10 0.05 -0.24 -0.04 0.89 0.56 2dhgA19 THR 104 H -0.06 0.30 0.04 -0.55 8.28 8.01 2dhgA19 THR 104 HA -0.03 0.14 0.28 -0.75 4.39 4.03 2dhgA19 THR 104 HB -0.03 0.03 0.09 -0.04 4.32 4.36 2dhgA19 THR 104 HG23 -0.05 0.07 -0.06 -0.04 1.22 1.14 2dhgA19 PRO 105 HA -0.03 0.10 0.49 -0.51 4.44 4.49 2dhgA19 PRO 105 HB2 -0.02 0.00 0.11 -0.04 2.28 2.33 2dhgA19 PRO 105 HB3 -0.02 0.10 0.13 -0.04 2.02 2.19 2dhgA19 PRO 105 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.98 2dhgA19 PRO 105 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2dhgA19 PRO 105 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 2dhgA19 PRO 105 HD3 -0.02 0.22 0.15 -0.04 3.65 3.97 2dhgA19 ASP 106 H -0.03 -0.01 -0.84 -0.55 8.40 6.97 2dhgA19 ASP 106 HA -0.02 0.21 0.75 -0.75 4.63 4.82 2dhgA19 ASP 106 HB2 -0.03 -0.06 -0.00 -0.04 2.71 2.57 2dhgA19 ASP 106 HB3 -0.02 0.01 0.11 -0.04 2.70 2.76 2dhgA19 VAL 107 H -0.04 0.43 -0.23 -0.55 8.24 7.84 2dhgA19 VAL 107 HA -0.04 0.11 0.89 -0.75 4.13 4.34 2dhgA19 VAL 107 HB -0.07 0.10 -0.07 -0.04 2.12 2.04 2dhgA19 VAL 107 HG13 -0.08 -0.04 -0.09 -0.04 0.97 0.72 2dhgA19 VAL 107 HG23 -0.09 -0.04 -0.15 -0.04 0.95 0.62 2dhgA19 ASP 108 H -0.01 0.12 0.15 -0.55 8.40 8.11 2dhgA19 ASP 108 HA -0.01 0.31 0.87 -0.75 4.63 5.04 2dhgA19 ASP 108 HB2 0.01 -0.10 0.11 -0.04 2.71 2.69 2dhgA19 ASP 108 HB3 -0.00 0.18 -0.05 -0.04 2.70 2.78 2dhgA19 ASP 109 H 0.01 0.26 0.14 -0.55 8.40 8.27 2dhgA19 ASP 109 HA 0.05 0.07 0.24 -0.75 4.63 4.23 2dhgA19 ASP 109 HB2 0.02 -0.04 0.24 -0.04 2.71 2.89 2dhgA19 ASP 109 HB3 0.02 -0.03 0.20 -0.04 2.70 2.84 2dhgA19 GLY 110 H 0.05 0.09 -0.22 -0.55 8.43 7.80 2dhgA19 GLY 110 HA2 0.14 0.08 0.35 -0.51 4.01 4.08 2dhgA19 GLY 110 HA3 0.07 0.07 0.26 -0.51 4.01 3.90 2dhgA19 MET 111 H 0.05 0.28 -0.41 -0.55 8.47 7.85 2dhgA19 MET 111 HA 0.06 0.10 0.58 -0.75 4.52 4.50 2dhgA19 MET 111 HB2 0.00 0.03 0.21 -0.04 2.15 2.35 2dhgA19 MET 111 HB3 -0.02 0.04 -0.02 -0.04 2.03 1.99 2dhgA19 MET 111 HG2 0.01 0.06 0.04 -0.04 2.63 2.69 2dhgA19 MET 111 HG3 0.02 -0.04 -0.02 -0.04 2.56 2.48 2dhgA19 MET 111 HE3 -0.05 0.03 0.01 -0.04 2.10 2.05 2dhgA19 LEU 112 H 0.06 0.42 -0.02 -0.55 8.37 8.28 2dhgA19 LEU 112 HA 0.10 0.06 0.21 -0.75 4.35 3.96 2dhgA19 LEU 112 HB2 0.06 0.02 -0.17 -0.04 1.64 1.51 2dhgA19 LEU 112 HB3 0.14 0.04 -0.19 -0.04 1.64 1.59 2dhgA19 LEU 112 HG 0.38 -0.04 -0.16 -0.04 1.64 1.78 2dhgA19 LEU 112 HD13 0.15 0.01 -0.15 -0.04 0.93 0.90 2dhgA19 LEU 112 HD23 0.09 -0.08 -0.30 -0.04 0.89 0.57 2dhgA19 TYR 113 H 0.24 0.58 -0.51 -0.55 8.29 8.05 2dhgA19 TYR 113 HA 0.15 -0.09 0.50 -0.75 4.56 4.36 2dhgA19 TYR 113 HB2 0.05 -0.07 0.16 -0.04 3.06 3.17 2dhgA19 TYR 113 HB3 0.06 0.16 0.13 -0.04 2.98 3.29 2dhgA19 TYR 113 HD2 0.05 -0.07 0.02 -0.04 7.15 7.11 2dhgA19 TYR 113 HE2 0.04 0.07 -0.11 -0.04 6.85 6.80 2dhgA19 GLU 114 H 0.05 0.40 0.02 -0.55 8.60 8.53 2dhgA19 GLU 114 HA -0.36 0.02 0.37 -0.75 4.29 3.56 2dhgA19 GLU 114 HB2 0.01 0.08 0.27 -0.04 2.09 2.41 2dhgA19 GLU 114 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.88 2dhgA19 GLU 114 HG2 -0.14 -0.02 0.04 -0.04 2.34 2.18 2dhgA19 GLU 114 HG3 -0.10 0.01 0.12 -0.04 2.34 2.34 2dhgA19 PHE 115 H 0.15 0.69 -0.04 -0.55 8.34 8.59 2dhgA19 PHE 115 HA -0.09 -0.00 0.25 -0.75 4.62 4.03 2dhgA19 PHE 115 HB2 -0.09 -0.04 -0.06 -0.04 3.15 2.91 2dhgA19 PHE 115 HB3 -0.18 0.06 -0.12 -0.04 3.06 2.79 2dhgA19 PHE 115 HD2 -0.45 0.02 -0.18 -0.04 7.28 6.63 2dhgA19 PHE 115 HE2 -0.20 0.01 -0.16 -0.04 7.38 6.98 2dhgA19 PHE 115 HZ -0.11 -0.09 -0.07 -0.04 7.32 7.00 2dhgA19 PHE 116 H 0.22 0.25 -0.91 -0.55 8.34 7.35 2dhgA19 PHE 116 HA 0.13 0.10 0.77 -0.75 4.62 4.85 2dhgA19 PHE 116 HB2 0.19 0.20 0.22 -0.04 3.15 3.73 2dhgA19 PHE 116 HB3 0.32 -0.07 0.01 -0.04 3.06 3.29 2dhgA19 PHE 116 HD2 0.29 0.10 -0.01 -0.04 7.28 7.62 2dhgA19 PHE 116 HE2 0.19 -0.03 -0.11 -0.04 7.38 7.39 2dhgA19 PHE 116 HZ 0.19 0.02 -0.15 -0.04 7.32 7.35 2dhgA19 VAL 117 H 0.20 0.62 0.26 -0.55 8.24 8.78 2dhgA19 VAL 117 HA 0.19 0.16 0.42 -0.75 4.13 4.15 2dhgA19 VAL 117 HB -0.31 -0.02 0.07 -0.04 2.12 1.81 2dhgA19 VAL 117 HG13 -0.42 -0.00 -0.11 -0.04 0.97 0.39 2dhgA19 VAL 117 HG23 0.07 -0.02 0.04 -0.04 0.95 1.00 2dhgA19 LYS 118 H -0.03 0.46 -0.88 -0.55 8.42 7.41 2dhgA19 LYS 118 HA -0.06 -0.01 0.38 -0.75 4.32 3.88 2dhgA19 LYS 118 HB2 -0.09 -0.08 -0.04 -0.04 1.87 1.63 2dhgA19 LYS 118 HB3 -0.14 0.09 -0.03 -0.04 1.79 1.67 2dhgA19 LYS 118 HG2 -0.13 0.03 -0.35 -0.04 1.46 0.97 2dhgA19 LYS 118 HG3 -0.08 -0.05 -0.07 -0.04 1.46 1.22 2dhgA19 LYS 118 HD2 -0.08 -0.05 -0.08 -0.04 1.69 1.44 2dhgA19 LYS 118 HD3 -0.16 0.04 -0.07 -0.04 1.68 1.44 2dhgA19 LYS 118 HE2 -0.09 -0.02 -0.05 -0.04 2.99 2.79 2dhgA19 LYS 118 HE3 -0.12 0.02 -0.08 -0.04 2.99 2.77 2dhgA19 VAL 119 H -0.09 0.30 0.02 -0.55 8.24 7.92 2dhgA19 VAL 119 HA -0.22 0.02 0.46 -0.75 4.13 3.64 2dhgA19 VAL 119 HB -0.25 -0.01 0.12 -0.04 2.12 1.94 2dhgA19 VAL 119 HG13 0.15 0.08 0.13 -0.04 0.97 1.29 2dhgA19 VAL 119 HG23 -0.59 -0.03 -0.01 -0.04 0.95 0.27 2dhgA19 TYR 120 H 0.15 0.68 -0.41 -0.55 8.29 8.17 2dhgA19 TYR 120 HA 0.04 0.19 0.80 -0.75 4.56 4.84 2dhgA19 TYR 120 HB2 0.25 0.01 -0.11 -0.04 3.06 3.17 2dhgA19 TYR 120 HB3 0.09 -0.19 -0.12 -0.04 2.98 2.73 2dhgA19 TYR 120 HD2 0.10 -0.03 -0.11 -0.04 7.15 7.07 2dhgA19 TYR 120 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 2dhgA19 PRO 121 HA 0.10 0.26 0.48 -0.51 4.44 4.76 2dhgA19 PRO 121 HB2 0.06 -0.03 0.10 -0.04 2.28 2.38 2dhgA19 PRO 121 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 2dhgA19 PRO 121 HG2 0.07 -0.05 -0.02 -0.04 2.03 1.99 2dhgA19 PRO 121 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 2dhgA19 PRO 121 HD2 0.10 0.02 0.17 -0.04 3.68 3.93 2dhgA19 PRO 121 HD3 0.00 0.30 -0.02 -0.04 3.65 3.89 2dhgA19 SER 122 H 0.24 0.04 -0.90 -0.55 8.46 7.30 2dhgA19 SER 122 HA 0.15 0.28 0.82 -0.75 4.49 4.99 2dhgA19 SER 122 HB2 0.16 0.00 0.08 -0.04 3.95 4.15 2dhgA19 SER 122 HB3 0.14 -0.20 0.22 -0.04 3.93 4.05 2dhgA19 CYS 123 H 0.24 0.33 -0.30 -0.55 8.50 8.22 2dhgA19 CYS 123 HA 0.11 0.14 0.92 -0.75 4.58 4.99 2dhgA19 CYS 123 HB2 0.39 0.07 -0.01 -0.04 2.97 3.38 2dhgA19 CYS 123 HB3 0.26 0.03 0.15 -0.04 2.97 3.37 2dhgA19 ARG 124 H -0.21 0.56 0.03 -0.55 8.46 8.29 2dhgA19 ARG 124 HA -0.00 0.14 0.52 -0.75 4.34 4.25 2dhgA19 ARG 124 HB2 -0.13 -0.10 -0.14 -0.04 1.90 1.49 2dhgA19 ARG 124 HB3 -0.07 0.03 -0.05 -0.04 1.80 1.67 2dhgA19 ARG 124 HG2 0.01 0.03 -0.16 -0.04 1.67 1.51 2dhgA19 ARG 124 HG3 0.02 -0.12 -0.42 -0.04 1.67 1.11 2dhgA19 ARG 124 HD2 -0.00 0.09 -0.11 -0.04 3.22 3.16 2dhgA19 ARG 124 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.06 2dhgA19 GLY 125 H -0.15 0.09 -0.01 -0.55 8.43 7.82 2dhgA19 GLY 125 HA2 -0.16 -0.02 0.30 -0.51 4.01 3.62 2dhgA19 GLY 125 HA3 -0.26 0.22 0.65 -0.51 4.01 4.10 2dhgA19 GLY 126 H 0.19 0.10 0.11 -0.55 8.43 8.28 2dhgA19 GLY 126 HA2 0.05 0.11 0.77 -0.51 4.01 4.43 2dhgA19 GLY 126 HA3 0.20 0.00 -0.03 -0.51 4.01 3.67 2dhgA19 LYS 127 H 0.07 0.48 0.27 -0.55 8.42 8.68 2dhgA19 LYS 127 HA 0.03 0.09 0.97 -0.75 4.32 4.66 2dhgA19 LYS 127 HB2 0.03 0.02 -0.07 -0.04 1.87 1.81 2dhgA19 LYS 127 HB3 0.10 0.21 0.17 -0.04 1.79 2.23 2dhgA19 LYS 127 HG2 0.08 0.02 -0.08 -0.04 1.46 1.44 2dhgA19 LYS 127 HG3 0.06 -0.05 -0.33 -0.04 1.46 1.10 2dhgA19 LYS 127 HD2 0.02 0.07 -0.01 -0.04 1.69 1.73 2dhgA19 LYS 127 HD3 0.01 -0.08 0.14 -0.04 1.68 1.72 2dhgA19 LYS 127 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 2dhgA19 LYS 127 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2dhgA19 VAL 128 H 0.00 0.18 0.15 -0.55 8.24 8.02 2dhgA19 VAL 128 HA -0.09 0.16 1.01 -0.75 4.13 4.46 2dhgA19 VAL 128 HB -0.03 -0.02 -0.26 -0.04 2.12 1.76 2dhgA19 VAL 128 HG13 -0.02 -0.05 0.03 -0.04 0.97 0.89 2dhgA19 VAL 128 HG23 -0.10 0.09 -0.15 -0.04 0.95 0.76 2dhgA19 VAL 129 H -0.27 0.40 0.37 -0.55 8.24 8.20 2dhgA19 VAL 129 HA -0.08 0.07 0.59 -0.75 4.13 3.95 2dhgA19 VAL 129 HB -0.19 0.06 0.05 -0.04 2.12 2.00 2dhgA19 VAL 129 HG13 -0.08 -0.01 -0.05 -0.04 0.97 0.79 2dhgA19 VAL 129 HG23 -1.42 -0.01 0.03 -0.04 0.95 -0.50 2dhgA19 LEU 130 H -0.06 0.18 0.21 -0.55 8.37 8.16 2dhgA19 LEU 130 HA -0.07 0.15 0.72 -0.75 4.35 4.39 2dhgA19 LEU 130 HB2 -0.02 0.06 -0.05 -0.04 1.64 1.59 2dhgA19 LEU 130 HB3 -0.03 -0.17 -0.43 -0.04 1.64 0.97 2dhgA19 LEU 130 HG -0.04 0.05 -0.15 -0.04 1.64 1.46 2dhgA19 LEU 130 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.89 2dhgA19 LEU 130 HD23 -0.04 -0.01 -0.37 -0.04 0.89 0.43 2dhgA19 ASP 131 H -0.02 0.45 0.22 -0.55 8.40 8.49 2dhgA19 ASP 131 HA 0.01 0.22 0.67 -0.75 4.63 4.78 2dhgA19 ASP 131 HB2 -0.00 0.04 0.19 -0.04 2.71 2.90 2dhgA19 ASP 131 HB3 0.01 -0.15 0.22 -0.04 2.70 2.73 2dhgA19 GLN 132 H 0.01 0.19 0.18 -0.55 8.47 8.30 2dhgA19 GLN 132 HA 0.01 0.14 0.38 -0.75 4.36 4.12 2dhgA19 GLN 132 HB2 0.01 0.04 0.14 -0.04 2.15 2.31 2dhgA19 GLN 132 HB3 0.01 -0.05 0.14 -0.04 2.02 2.08 2dhgA19 GLN 132 HG2 0.01 0.01 -0.02 -0.04 2.40 2.35 2dhgA19 GLN 132 HG3 0.00 0.04 -0.27 -0.04 2.39 2.12 2dhgA19 GLN 132 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 2dhgA19 GLN 132 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 2dhgA19 THR 133 H 0.00 -0.01 -0.24 -0.55 8.28 7.48 2dhgA19 THR 133 HA 0.00 0.16 0.48 -0.75 4.39 4.28 2dhgA19 THR 133 HB -0.00 0.07 0.05 -0.04 4.32 4.40 2dhgA19 THR 133 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 2dhgA19 GLY 134 H -0.00 0.08 -0.45 -0.55 8.43 7.51 2dhgA19 GLY 134 HA2 -0.01 0.08 0.21 -0.51 4.01 3.78 2dhgA19 GLY 134 HA3 -0.01 0.21 0.78 -0.51 4.01 4.48 2dhgA19 VAL 135 H -0.01 -0.10 0.04 -0.55 8.24 7.62 2dhgA19 VAL 135 HA -0.02 0.27 0.90 -0.75 4.13 4.52 2dhgA19 VAL 135 HB -0.01 0.11 0.02 -0.04 2.12 2.20 2dhgA19 VAL 135 HG13 -0.01 0.03 -0.19 -0.04 0.97 0.75 2dhgA19 VAL 135 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.81 2dhgA19 SER 136 H -0.03 0.21 0.16 -0.55 8.46 8.25 2dhgA19 SER 136 HA -0.08 0.21 0.45 -0.75 4.49 4.31 2dhgA19 SER 136 HB2 -0.05 0.06 0.17 -0.04 3.95 4.09 2dhgA19 SER 136 HB3 -0.04 0.02 0.01 -0.04 3.93 3.87 2dhgA19 LYS 137 H -0.12 0.48 0.39 -0.55 8.42 8.61 2dhgA19 LYS 137 HA 0.00 0.01 0.38 -0.75 4.32 3.96 2dhgA19 LYS 137 HB2 -0.22 -0.03 -0.00 -0.04 1.87 1.58 2dhgA19 LYS 137 HB3 0.10 -0.01 0.00 -0.04 1.79 1.84 2dhgA19 LYS 137 HG2 -0.02 -0.06 -0.22 -0.04 1.46 1.12 2dhgA19 LYS 137 HG3 -0.12 0.01 -0.57 -0.04 1.46 0.74 2dhgA19 LYS 137 HD2 0.12 -0.01 -0.07 -0.04 1.69 1.69 2dhgA19 LYS 137 HD3 0.04 -0.03 -0.14 -0.04 1.68 1.51 2dhgA19 LYS 137 HE2 -0.02 0.03 -0.13 -0.04 2.99 2.83 2dhgA19 LYS 137 HE3 0.13 -0.02 -0.11 -0.04 2.99 2.95 2dhgA19 GLY 138 H -0.10 0.01 -0.21 -0.55 8.43 7.59 2dhgA19 GLY 138 HA2 -0.01 0.35 0.21 -0.51 4.01 4.06 2dhgA19 GLY 138 HA3 0.06 0.20 0.90 -0.51 4.01 4.66 2dhgA19 TYR 139 H -0.19 0.08 0.21 -0.55 8.29 7.84 2dhgA19 TYR 139 HA -0.12 0.12 0.49 -0.75 4.56 4.30 2dhgA19 TYR 139 HB2 0.09 0.25 0.34 -0.04 3.06 3.69 2dhgA19 TYR 139 HB3 0.05 0.01 -0.21 -0.04 2.98 2.79 2dhgA19 TYR 139 HD2 -0.18 0.07 -0.20 -0.04 7.15 6.79 2dhgA19 TYR 139 HE2 0.21 0.01 -0.11 -0.04 6.85 6.92 2dhgA19 GLY 140 H -0.10 0.87 0.42 -0.55 8.43 9.07 2dhgA19 GLY 140 HA2 -0.45 -0.03 0.51 -0.51 4.01 3.54 2dhgA19 GLY 140 HA3 -0.19 0.14 0.56 -0.51 4.01 4.01 2dhgA19 PHE 141 H 0.05 0.49 0.30 -0.55 8.34 8.62 2dhgA19 PHE 141 HA 0.16 0.27 0.94 -0.75 4.62 5.23 2dhgA19 PHE 141 HB2 0.08 -0.05 -0.00 -0.04 3.15 3.13 2dhgA19 PHE 141 HB3 0.12 0.08 0.09 -0.04 3.06 3.31 2dhgA19 PHE 141 HD2 0.21 -0.03 -0.07 -0.04 7.28 7.35 2dhgA19 PHE 141 HE2 0.09 -0.03 -0.08 -0.04 7.38 7.33 2dhgA19 PHE 141 HZ 0.15 -0.01 -0.08 -0.04 7.32 7.34 2dhgA19 VAL 142 H 0.14 0.49 0.38 -0.55 8.24 8.70 2dhgA19 VAL 142 HA -0.06 0.23 1.12 -0.75 4.13 4.67 2dhgA19 VAL 142 HB -0.57 -0.00 0.10 -0.04 2.12 1.61 2dhgA19 VAL 142 HG13 0.10 -0.00 -0.18 -0.04 0.97 0.85 2dhgA19 VAL 142 HG23 -0.29 -0.01 -0.07 -0.04 0.95 0.54 2dhgA19 LYS 143 H -0.43 0.25 0.27 -0.55 8.42 7.96 2dhgA19 LYS 143 HA -0.13 0.36 1.17 -0.75 4.32 4.96 2dhgA19 LYS 143 HB2 -0.15 -0.01 0.07 -0.04 1.87 1.73 2dhgA19 LYS 143 HB3 -0.09 0.04 0.11 -0.04 1.79 1.80 2dhgA19 LYS 143 HG2 -0.06 0.00 -0.05 -0.04 1.46 1.31 2dhgA19 LYS 143 HG3 -0.04 0.08 -0.06 -0.04 1.46 1.40 2dhgA19 LYS 143 HD2 -0.01 0.01 -0.22 -0.04 1.69 1.43 2dhgA19 LYS 143 HD3 -0.06 -0.13 -0.39 -0.04 1.68 1.05 2dhgA19 LYS 143 HE2 -0.04 0.02 -0.12 -0.04 2.99 2.80 2dhgA19 LYS 143 HE3 -0.08 -0.02 -0.11 -0.04 2.99 2.74 2dhgA19 PHE 144 H 0.09 0.60 0.41 -0.55 8.34 8.89 2dhgA19 PHE 144 HA 0.05 0.06 0.95 -0.75 4.62 4.93 2dhgA19 PHE 144 HB2 0.05 -0.00 -0.09 -0.04 3.15 3.07 2dhgA19 PHE 144 HB3 0.00 -0.04 0.14 -0.04 3.06 3.12 2dhgA19 PHE 144 HD2 -0.04 0.04 -0.33 -0.04 7.28 6.92 2dhgA19 PHE 144 HE2 -0.18 -0.00 -0.18 -0.04 7.38 6.97 2dhgA19 PHE 144 HZ -1.08 0.02 -0.12 -0.04 7.32 6.09 2dhgA19 THR 145 H 0.25 0.69 0.30 -0.55 8.28 8.98 2dhgA19 THR 145 HA 0.21 0.19 0.79 -0.75 4.39 4.83 2dhgA19 THR 145 HB 0.12 -0.00 0.05 -0.04 4.32 4.44 2dhgA19 THR 145 HG23 0.08 0.03 -0.13 -0.04 1.22 1.16 2dhgA19 ASP 146 H 0.16 0.13 0.11 -0.55 8.40 8.26 2dhgA19 ASP 146 HA -0.02 0.23 0.97 -0.75 4.63 5.06 2dhgA19 ASP 146 HB2 0.04 0.10 0.04 -0.04 2.71 2.85 2dhgA19 ASP 146 HB3 -0.03 -0.12 0.13 -0.04 2.70 2.65 2dhgA19 GLU 147 H -0.54 0.28 0.10 -0.55 8.60 7.90 2dhgA19 GLU 147 HA -0.66 0.12 0.36 -0.75 4.29 3.35 2dhgA19 GLU 147 HB2 -1.48 0.07 0.07 -0.04 2.09 0.71 2dhgA19 GLU 147 HB3 -0.39 0.00 0.02 -0.04 1.99 1.58 2dhgA19 GLU 147 HG2 -0.26 -0.03 0.03 -0.04 2.34 2.04 2dhgA19 GLU 147 HG3 -0.40 0.07 0.03 -0.04 2.34 2.00 2dhgA19 LEU 148 H -0.20 0.06 -0.17 -0.55 8.37 7.52 2dhgA19 LEU 148 HA -0.11 0.13 0.36 -0.75 4.35 3.97 2dhgA19 LEU 148 HB2 -0.07 -0.07 0.06 -0.04 1.64 1.52 2dhgA19 LEU 148 HB3 -0.05 0.08 -0.00 -0.04 1.64 1.62 2dhgA19 LEU 148 HG -0.09 -0.09 0.07 -0.04 1.64 1.49 2dhgA19 LEU 148 HD13 -0.03 0.02 0.02 -0.04 0.93 0.89 2dhgA19 LEU 148 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 2dhgA19 GLU 149 H -0.12 0.06 -0.23 -0.55 8.60 7.76 2dhgA19 GLU 149 HA -0.06 0.08 0.40 -0.75 4.29 3.96 2dhgA19 GLU 149 HB2 -0.15 0.04 0.06 -0.04 2.09 1.99 2dhgA19 GLU 149 HB3 -0.10 0.06 -0.06 -0.04 1.99 1.85 2dhgA19 GLU 149 HG2 0.17 0.06 0.01 -0.04 2.34 2.54 2dhgA19 GLU 149 HG3 0.07 0.03 -0.00 -0.04 2.34 2.39 2dhgA19 GLN 150 H -0.37 0.37 -0.23 -0.55 8.47 7.70 2dhgA19 GLN 150 HA -1.05 -0.00 0.20 -0.75 4.36 2.76 2dhgA19 GLN 150 HB2 -0.25 0.01 -0.01 -0.04 2.15 1.85 2dhgA19 GLN 150 HB3 -0.26 0.23 0.08 -0.04 2.02 2.03 2dhgA19 GLN 150 HG2 -0.16 -0.01 -0.38 -0.04 2.40 1.81 2dhgA19 GLN 150 HG3 -0.04 -0.03 -0.22 -0.04 2.39 2.06 2dhgA19 GLN 150 HE21 0.07 0.06 -0.07 -0.04 6.97 6.98 2dhgA19 GLN 150 HE22 0.09 0.01 0.03 -0.04 7.69 7.77 2dhgA19 LYS 151 H -0.22 0.35 -0.55 -0.55 8.42 7.45 2dhgA19 LYS 151 HA -0.11 0.03 0.45 -0.75 4.32 3.94 2dhgA19 LYS 151 HB2 -0.10 0.20 0.17 -0.04 1.87 2.09 2dhgA19 LYS 151 HB3 -0.06 -0.03 -0.02 -0.04 1.79 1.65 2dhgA19 LYS 151 HG2 -0.09 -0.00 0.00 -0.04 1.46 1.34 2dhgA19 LYS 151 HG3 -0.06 0.01 0.03 -0.04 1.46 1.39 2dhgA19 LYS 151 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2dhgA19 LYS 151 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.58 2dhgA19 LYS 151 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2dhgA19 LYS 151 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2dhgA19 ARG 152 H -0.11 0.31 0.07 -0.55 8.46 8.18 2dhgA19 ARG 152 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 2dhgA19 ARG 152 HB2 0.07 0.11 0.21 -0.04 1.90 2.25 2dhgA19 ARG 152 HB3 0.27 -0.01 0.01 -0.04 1.80 2.03 2dhgA19 ARG 152 HG2 0.08 -0.00 0.04 -0.04 1.67 1.75 2dhgA19 ARG 152 HG3 0.03 -0.02 0.09 -0.04 1.67 1.73 2dhgA19 ARG 152 HD2 -0.04 0.24 0.18 -0.04 3.22 3.56 2dhgA19 ARG 152 HD3 0.02 -0.10 -0.09 -0.04 3.22 3.01 2dhgA19 ALA 153 H -0.34 0.44 -0.77 -0.55 8.40 7.19 2dhgA19 ALA 153 HA 0.25 -0.05 0.49 -0.75 4.34 4.28 2dhgA19 ALA 153 HB3 -0.31 0.03 -0.06 -0.04 1.41 1.03 2dhgA19 LEU 154 H -0.09 0.42 0.07 -0.55 8.37 8.22 2dhgA19 LEU 154 HA 0.05 -0.05 0.27 -0.75 4.35 3.87 2dhgA19 LEU 154 HB2 -0.02 0.15 0.19 -0.04 1.64 1.92 2dhgA19 LEU 154 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.54 2dhgA19 LEU 154 HG -0.04 0.15 0.04 -0.04 1.64 1.74 2dhgA19 LEU 154 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 2dhgA19 LEU 154 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.72 2dhgA19 THR 155 H 0.02 0.28 -0.48 -0.55 8.28 7.56 2dhgA19 THR 155 HA 0.03 0.13 0.72 -0.75 4.39 4.52 2dhgA19 THR 155 HB 0.02 -0.04 -0.01 -0.04 4.32 4.25 2dhgA19 THR 155 HG23 0.03 0.03 0.04 -0.04 1.22 1.27 2dhgA19 GLU 156 H 0.07 0.54 0.14 -0.55 8.60 8.80 2dhgA19 GLU 156 HA 0.04 0.03 0.50 -0.75 4.29 4.11 2dhgA19 GLU 156 HB2 0.18 0.02 0.24 -0.04 2.09 2.49 2dhgA19 GLU 156 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 2dhgA19 GLU 156 HG2 0.07 0.04 0.20 -0.04 2.34 2.61 2dhgA19 GLU 156 HG3 0.07 -0.08 0.06 -0.04 2.34 2.34 2dhgA19 CYS 157 H 0.16 0.22 0.20 -0.55 8.50 8.54 2dhgA19 CYS 157 HA 0.10 0.03 0.46 -0.75 4.58 4.42 2dhgA19 CYS 157 HB2 0.31 0.06 0.03 -0.04 2.97 3.32 2dhgA19 CYS 157 HB3 0.27 -0.08 0.08 -0.04 2.97 3.20 2dhgA19 GLN 158 H 0.08 0.07 -1.38 -0.55 8.47 6.69 2dhgA19 GLN 158 HA 0.07 -0.09 0.43 -0.75 4.36 4.01 2dhgA19 GLN 158 HB2 0.05 0.12 0.24 -0.04 2.15 2.51 2dhgA19 GLN 158 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 2dhgA19 GLN 158 HG2 0.03 -0.06 0.14 -0.04 2.40 2.47 2dhgA19 GLN 158 HG3 0.03 -0.08 -0.01 -0.04 2.39 2.28 2dhgA19 GLN 158 HE21 0.04 0.08 0.18 -0.04 6.97 7.23 2dhgA19 GLN 158 HE22 0.04 0.06 0.26 -0.04 7.69 8.00 2dhgA19 GLY 159 H 0.03 0.06 0.37 -0.55 8.43 8.35 2dhgA19 GLY 159 HA2 0.00 0.01 0.32 -0.51 4.01 3.84 2dhgA19 GLY 159 HA3 0.02 -0.03 0.37 -0.51 4.01 3.85 2dhgA19 ALA 160 H 0.06 0.35 -0.20 -0.55 8.40 8.07 2dhgA19 ALA 160 HA 0.10 0.00 0.38 -0.75 4.34 4.07 2dhgA19 ALA 160 HB3 0.19 0.05 0.10 -0.04 1.41 1.71 2dhgA19 VAL 161 H 0.06 0.10 0.29 -0.55 8.24 8.13 2dhgA19 VAL 161 HA -0.04 0.27 0.54 -0.75 4.13 4.15 2dhgA19 VAL 161 HB 0.01 -0.07 0.11 -0.04 2.12 2.14 2dhgA19 VAL 161 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 2dhgA19 VAL 161 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.96 2dhgA19 GLY 162 H 0.11 0.00 0.07 -0.55 8.43 8.07 2dhgA19 GLY 162 HA2 0.06 0.03 0.30 -0.51 4.01 3.89 2dhgA19 GLY 162 HA3 0.26 -0.02 0.27 -0.51 4.01 4.01 2dhgA19 LEU 163 H -0.38 0.01 -0.75 -0.55 8.37 6.71 2dhgA19 LEU 163 HA -0.50 -0.05 0.60 -0.75 4.35 3.65 2dhgA19 LEU 163 HB2 -3.57 -0.06 -0.08 -0.04 1.64 -2.11 2dhgA19 LEU 163 HB3 -0.99 0.15 -0.02 -0.04 1.64 0.74 2dhgA19 LEU 163 HG -0.40 0.03 -0.34 -0.04 1.64 0.89 2dhgA19 LEU 163 HD13 -0.35 -0.05 -0.17 -0.04 0.93 0.32 2dhgA19 LEU 163 HD23 -0.39 -0.01 -0.16 -0.04 0.89 0.29 2dhgA19 GLY 164 H -0.17 0.04 0.14 -0.55 8.43 7.90 2dhgA19 GLY 164 HA2 -0.09 -0.06 0.31 -0.51 4.01 3.66 2dhgA19 GLY 164 HA3 -0.12 0.04 0.44 -0.51 4.01 3.86 2dhgA19 SER 165 H -0.06 -0.00 0.11 -0.55 8.46 7.96 2dhgA19 SER 165 HA -0.04 0.19 0.54 -0.75 4.49 4.42 2dhgA19 SER 165 HB2 -0.03 -0.04 0.12 -0.04 3.95 3.96 2dhgA19 SER 165 HB3 -0.02 0.02 0.19 -0.04 3.93 4.08 2dhgA19 LYS 166 H -0.07 0.35 -0.81 -0.55 8.42 7.33 2dhgA19 LYS 166 HA -0.03 0.04 0.59 -0.75 4.32 4.16 2dhgA19 LYS 166 HB2 -0.05 -0.16 -0.06 -0.04 1.87 1.56 2dhgA19 LYS 166 HB3 -0.04 0.12 0.10 -0.04 1.79 1.93 2dhgA19 LYS 166 HG2 -0.02 0.05 0.18 -0.04 1.46 1.63 2dhgA19 LYS 166 HG3 -0.03 -0.11 -0.35 -0.04 1.46 0.94 2dhgA19 LYS 166 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.49 2dhgA19 LYS 166 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2dhgA19 LYS 166 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2dhgA19 LYS 166 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2dhgA19 PRO 167 HA -0.04 0.25 0.18 -0.51 4.44 4.32 2dhgA19 PRO 167 HB2 -0.02 -0.07 -0.10 -0.04 2.28 2.05 2dhgA19 PRO 167 HB3 -0.01 0.06 0.01 -0.04 2.02 2.03 2dhgA19 PRO 167 HG2 -0.02 -0.03 -0.02 -0.04 2.03 1.92 2dhgA19 PRO 167 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.01 2dhgA19 PRO 167 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 2dhgA19 PRO 167 HD3 -0.02 0.10 0.16 -0.04 3.65 3.84 2dhgA19 VAL 168 H -0.03 0.07 -0.16 -0.55 8.24 7.57 2dhgA19 VAL 168 HA -0.08 0.47 0.93 -0.75 4.13 4.69 2dhgA19 VAL 168 HB -0.04 -0.14 -0.04 -0.04 2.12 1.85 2dhgA19 VAL 168 HG13 -0.15 0.07 -0.25 -0.04 0.97 0.60 2dhgA19 VAL 168 HG23 0.00 0.01 0.10 -0.04 0.95 1.02 2dhgA19 ARG 169 H -0.13 0.13 0.13 -0.55 8.46 8.03 2dhgA19 ARG 169 HA -0.03 0.06 0.80 -0.75 4.34 4.42 2dhgA19 ARG 169 HB2 -0.07 0.01 0.04 -0.04 1.90 1.84 2dhgA19 ARG 169 HB3 -0.20 -0.05 0.10 -0.04 1.80 1.61 2dhgA19 ARG 169 HG2 -0.00 0.13 -0.14 -0.04 1.67 1.62 2dhgA19 ARG 169 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 2dhgA19 ARG 169 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.16 2dhgA19 ARG 169 HD3 0.07 -0.03 -0.08 -0.04 3.22 3.14 2dhgA19 LEU 170 H 0.01 0.10 0.30 -0.55 8.37 8.23 2dhgA19 LEU 170 HA 0.01 0.41 0.88 -0.75 4.35 4.89 2dhgA19 LEU 170 HB2 0.06 0.09 0.15 -0.04 1.64 1.91 2dhgA19 LEU 170 HB3 0.10 -0.06 0.02 -0.04 1.64 1.65 2dhgA19 LEU 170 HG 0.09 -0.08 0.02 -0.04 1.64 1.63 2dhgA19 LEU 170 HD13 0.18 0.02 -0.50 -0.04 0.93 0.59 2dhgA19 LEU 170 HD23 0.20 -0.03 -0.31 -0.04 0.89 0.71 2dhgA19 SER 171 H 0.13 0.25 0.38 -0.55 8.46 8.67 2dhgA19 SER 171 HA 0.11 0.14 0.61 -0.75 4.49 4.60 2dhgA19 SER 171 HB2 0.45 -0.04 -0.10 -0.04 3.95 4.21 2dhgA19 SER 171 HB3 0.19 -0.05 0.09 -0.04 3.93 4.12 2dhgA19 VAL 172 H 0.11 0.19 0.13 -0.55 8.24 8.11 2dhgA19 VAL 172 HA 0.10 0.19 0.87 -0.75 4.13 4.54 2dhgA19 VAL 172 HB 0.05 -0.01 0.21 -0.04 2.12 2.33 2dhgA19 VAL 172 HG13 0.05 0.03 -0.03 -0.04 0.97 0.97 2dhgA19 VAL 172 HG23 0.04 -0.02 0.00 -0.04 0.95 0.93 2dhgA19 ALA 173 H 0.15 0.25 0.15 -0.55 8.40 8.41 2dhgA19 ALA 173 HA 0.04 0.06 0.57 -0.75 4.34 4.25 2dhgA19 ALA 173 HB3 0.13 -0.01 -0.12 -0.04 1.41 1.37 2dhgA19 ILE 174 H -0.03 0.12 0.17 -0.55 8.25 7.96 2dhgA19 ILE 174 HA -0.01 0.15 0.59 -0.75 4.18 4.16 2dhgA19 ILE 174 HB -0.04 0.08 0.21 -0.04 1.89 2.09 2dhgA19 ILE 174 HG12 -0.00 0.02 0.03 -0.04 1.49 1.49 2dhgA19 ILE 174 HG13 -0.01 -0.01 0.14 -0.04 1.21 1.29 2dhgA19 ILE 174 HG23 -0.02 0.01 0.06 -0.04 0.93 0.94 2dhgA19 ILE 174 HD13 -0.02 0.00 0.07 -0.04 0.88 0.90 2dhgA19 PRO 175 HA -0.07 0.07 0.32 -0.51 4.44 4.24 2dhgA19 PRO 175 HB2 -0.05 0.01 0.07 -0.04 2.28 2.27 2dhgA19 PRO 175 HB3 -0.05 0.00 0.06 -0.04 2.02 2.00 2dhgA19 PRO 175 HG2 -0.03 0.02 -0.01 -0.04 2.03 1.97 2dhgA19 PRO 175 HG3 -0.02 0.08 0.06 -0.04 2.03 2.10 2dhgA19 PRO 175 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 2dhgA19 PRO 175 HD3 -0.00 0.26 0.27 -0.04 3.65 4.14 2dhgA19 LYS 176 H -0.04 0.07 -0.87 -0.55 8.42 7.03 2dhgA19 LYS 176 HA -0.05 0.15 0.71 -0.75 4.32 4.39 2dhgA19 LYS 176 HB2 -0.03 0.07 -0.18 -0.04 1.87 1.69 2dhgA19 LYS 176 HB3 -0.03 -0.04 -0.07 -0.04 1.79 1.61 2dhgA19 LYS 176 HG2 -0.03 0.01 -0.22 -0.04 1.46 1.19 2dhgA19 LYS 176 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 2dhgA19 LYS 176 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 2dhgA19 LYS 176 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 2dhgA19 LYS 176 HE2 -0.02 -0.03 -0.16 -0.04 2.99 2.74 2dhgA19 LYS 176 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 2dhgA19 ALA 177 H -0.04 0.27 0.14 -0.55 8.40 8.23 2dhgA19 ALA 177 HA -0.03 0.07 0.49 -0.75 4.34 4.11 2dhgA19 ALA 177 HB3 -0.05 0.03 -0.16 -0.04 1.41 1.18 2dhgA19 SER 178 H -0.03 0.23 0.13 -0.55 8.46 8.25 2dhgA19 SER 178 HA -0.02 0.17 0.89 -0.75 4.49 4.78 2dhgA19 SER 178 HB2 -0.02 0.01 -0.01 -0.04 3.95 3.89 2dhgA19 SER 178 HB3 -0.02 0.03 -0.13 -0.04 3.93 3.77 2dhgA19 ARG 179 H -0.02 0.26 0.08 -0.55 8.46 8.23 2dhgA19 ARG 179 HA -0.01 0.11 0.69 -0.75 4.34 4.37 2dhgA19 ARG 179 HB2 -0.02 0.03 -0.27 -0.04 1.90 1.60 2dhgA19 ARG 179 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 2dhgA19 ARG 179 HG2 -0.01 -0.02 -0.17 -0.04 1.67 1.44 2dhgA19 ARG 179 HG3 -0.02 0.04 0.00 -0.04 1.67 1.66 2dhgA19 ARG 179 HD2 -0.02 0.00 -0.07 -0.04 3.22 3.10 2dhgA19 ARG 179 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.05 2dhgA19 VAL 180 H -0.01 0.19 0.02 -0.55 8.24 7.90 2dhgA19 VAL 180 HA -0.01 0.20 0.94 -0.75 4.13 4.51 2dhgA19 VAL 180 HB -0.01 -0.01 0.17 -0.04 2.12 2.23 2dhgA19 VAL 180 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 2dhgA19 VAL 180 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 2dhgA19 LYS 181 H -0.01 0.19 -0.01 -0.55 8.42 8.05 2dhgA19 LYS 181 HA -0.00 0.10 0.60 -0.75 4.32 4.27 2dhgA19 LYS 181 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 2dhgA19 LYS 181 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 2dhgA19 LYS 181 HG2 -0.00 0.21 -0.05 -0.04 1.46 1.57 2dhgA19 LYS 181 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 2dhgA19 LYS 181 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 2dhgA19 LYS 181 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2dhgA19 LYS 181 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2dhgA19 LYS 181 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.95 2dhgA19 PRO 182 HA -0.00 0.08 0.38 -0.51 4.44 4.38 2dhgA19 PRO 182 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 2dhgA19 PRO 182 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2dhgA19 PRO 182 HG2 -0.00 0.01 -0.05 -0.04 2.03 1.95 2dhgA19 PRO 182 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2dhgA19 PRO 182 HD2 -0.00 0.05 0.20 -0.04 3.68 3.88 2dhgA19 PRO 182 HD3 -0.00 0.20 0.24 -0.04 3.65 4.05 2dhgA19 VAL 183 H -0.00 0.13 0.14 -0.55 8.24 7.96 2dhgA19 VAL 183 HA -0.00 0.17 0.91 -0.75 4.13 4.46 2dhgA19 VAL 183 HB -0.00 0.02 0.00 -0.04 2.12 2.10 2dhgA19 VAL 183 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.96 2dhgA19 VAL 183 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.87 2dhgA19 GLU 184 H 0.00 0.16 0.12 -0.55 8.60 8.33 2dhgA19 GLU 184 HA 0.00 0.07 0.58 -0.75 4.29 4.18 2dhgA19 GLU 184 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 2dhgA19 GLU 184 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 2dhgA19 GLU 184 HG2 0.00 0.01 -0.02 -0.04 2.34 2.30 2dhgA19 GLU 184 HG3 0.00 0.01 -0.07 -0.04 2.34 2.24 2dhgA19 SER 185 H 0.00 0.19 0.14 -0.55 8.46 8.25 2dhgA19 SER 185 HA 0.00 0.15 0.92 -0.75 4.49 4.81 2dhgA19 SER 185 HB2 0.00 -0.01 0.02 -0.04 3.95 3.91 2dhgA19 SER 185 HB3 -0.00 0.03 -0.12 -0.04 3.93 3.80 2dhgA19 GLY 186 H 0.00 0.24 0.05 -0.55 8.43 8.17 2dhgA19 GLY 186 HA2 0.00 0.03 0.42 -0.51 4.01 3.95 2dhgA19 GLY 186 HA3 0.00 0.07 0.40 -0.51 4.01 3.97 2dhgA19 PRO 187 HA 0.00 0.08 0.43 -0.51 4.44 4.44 2dhgA19 PRO 187 HB2 0.00 0.07 0.06 -0.04 2.28 2.36 2dhgA19 PRO 187 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2dhgA19 PRO 187 HG2 0.00 0.03 -0.03 -0.04 2.03 1.98 2dhgA19 PRO 187 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2dhgA19 PRO 187 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2dhgA19 PRO 187 HD3 0.00 0.11 0.14 -0.04 3.65 3.86 2dhgA19 SER 188 H 0.00 0.24 0.18 -0.55 8.46 8.33 2dhgA19 SER 188 HA 0.00 0.10 0.72 -0.75 4.49 4.55 2dhgA19 SER 188 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 2dhgA19 SER 188 HB3 0.00 -0.06 0.10 -0.04 3.93 3.93 2dhgA19 SER 189 H 0.00 0.08 0.12 -0.55 8.46 8.11 2dhgA19 SER 189 HA 0.00 -0.00 0.35 -0.75 4.49 4.08 2dhgA19 SER 189 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 2dhgA19 SER 189 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 2dhgA19 GLY 190 H 0.00 0.03 0.09 -0.55 8.43 8.01 2dhgA19 GLY 190 HA2 0.00 0.02 0.21 -0.51 4.01 3.74 2dhgA19 GLY 190 HA3 0.00 0.15 0.37 -0.51 4.01 4.03