============================================================================= 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 -4.068 1.745 3.640 -99.200 -91.000 PHE 13 1.000 -15.602 -9.163 -3.426 -99.200 -91.000 TYR 27 0.840 -14.285 -5.309 14.686 -99.200 -91.000 PHE 29 1.000 -12.116 -15.521 9.983 -99.200 -91.000 PHE 30 1.000 -10.971 -10.221 7.436 -99.200 -91.000 TYR 34 0.840 -3.626 -9.496 9.338 -99.200 -91.000 TYR 53 0.840 -21.634 -8.642 -2.362 -99.200 -91.000 PHE 55 1.000 -17.566 -5.113 -0.990 -99.200 -91.000 PHE 58 1.000 -8.300 -5.140 6.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhgA12 GLY 87 HA2 0.00 -0.14 0.24 -0.51 4.01 3.60 2dhgA12 GLY 87 HA3 0.00 -0.00 0.15 -0.51 4.01 3.65 2dhgA12 SER 88 H 0.01 0.03 0.09 -0.55 8.46 8.04 2dhgA12 SER 88 HA 0.00 0.05 0.39 -0.75 4.49 4.18 2dhgA12 SER 88 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 2dhgA12 SER 88 HB3 0.01 -0.06 0.07 -0.04 3.93 3.90 2dhgA12 SER 89 H 0.00 0.16 0.14 -0.55 8.46 8.22 2dhgA12 SER 89 HA 0.00 0.20 0.88 -0.75 4.49 4.81 2dhgA12 SER 89 HB2 -0.00 0.10 0.02 -0.04 3.95 4.02 2dhgA12 SER 89 HB3 -0.00 0.00 0.18 -0.04 3.93 4.08 2dhgA12 GLY 90 H 0.00 0.04 -0.19 -0.55 8.43 7.73 2dhgA12 GLY 90 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 2dhgA12 GLY 90 HA3 -0.00 0.12 0.39 -0.51 4.01 4.00 2dhgA12 SER 91 H -0.01 0.16 0.14 -0.55 8.46 8.20 2dhgA12 SER 91 HA -0.01 0.18 0.96 -0.75 4.49 4.85 2dhgA12 SER 91 HB2 -0.02 -0.02 0.16 -0.04 3.95 4.03 2dhgA12 SER 91 HB3 -0.04 0.06 -0.00 -0.04 3.93 3.91 2dhgA12 SER 92 H -0.02 0.24 0.06 -0.55 8.46 8.19 2dhgA12 SER 92 HA -0.03 0.14 0.88 -0.75 4.49 4.72 2dhgA12 SER 92 HB2 -0.02 0.00 0.03 -0.04 3.95 3.92 2dhgA12 SER 92 HB3 -0.02 0.03 -0.15 -0.04 3.93 3.75 2dhgA12 GLY 93 H -0.05 0.22 -0.05 -0.55 8.43 8.00 2dhgA12 GLY 93 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.80 2dhgA12 GLY 93 HA3 -0.03 0.16 0.75 -0.51 4.01 4.39 2dhgA12 PRO 94 HA -0.06 0.06 0.48 -0.51 4.44 4.40 2dhgA12 PRO 94 HB2 -0.14 0.01 -0.05 -0.04 2.28 2.06 2dhgA12 PRO 94 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2dhgA12 PRO 94 HG2 -0.09 0.01 0.00 -0.04 2.03 1.92 2dhgA12 PRO 94 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 2dhgA12 PRO 94 HD2 -0.05 0.05 -0.17 -0.04 3.68 3.47 2dhgA12 PRO 94 HD3 -0.03 0.16 0.09 -0.04 3.65 3.83 2dhgA12 GLU 95 H -0.15 0.22 0.23 -0.55 8.60 8.37 2dhgA12 GLU 95 HA -0.42 0.15 0.67 -0.75 4.29 3.94 2dhgA12 GLU 95 HB2 -0.08 -0.02 -0.02 -0.04 2.09 1.94 2dhgA12 GLU 95 HB3 -0.09 -0.04 -0.00 -0.04 1.99 1.82 2dhgA12 GLU 95 HG2 -0.12 0.06 0.00 -0.04 2.34 2.24 2dhgA12 GLU 95 HG3 -0.10 0.09 -0.71 -0.04 2.34 1.58 2dhgA12 TYR 96 H -0.16 0.30 0.12 -0.55 8.29 8.00 2dhgA12 TYR 96 HA 0.05 0.22 1.00 -0.75 4.56 5.07 2dhgA12 TYR 96 HB2 0.13 -0.05 -0.04 -0.04 3.06 3.05 2dhgA12 TYR 96 HB3 0.03 0.01 -0.05 -0.04 2.98 2.93 2dhgA12 TYR 96 HD2 0.03 0.06 -0.40 -0.04 7.15 6.80 2dhgA12 TYR 96 HE2 0.01 0.12 -0.08 -0.04 6.85 6.86 2dhgA12 SER 97 H 0.17 0.26 0.15 -0.55 8.46 8.49 2dhgA12 SER 97 HA 0.24 0.24 1.14 -0.75 4.49 5.36 2dhgA12 SER 97 HB2 0.14 0.02 0.02 -0.04 3.95 4.08 2dhgA12 SER 97 HB3 0.07 -0.04 -0.01 -0.04 3.93 3.91 2dhgA12 LEU 98 H 0.23 0.53 0.34 -0.55 8.37 8.93 2dhgA12 LEU 98 HA 0.19 0.22 1.10 -0.75 4.35 5.11 2dhgA12 LEU 98 HB2 0.19 -0.07 0.02 -0.04 1.64 1.74 2dhgA12 LEU 98 HB3 0.12 0.07 0.05 -0.04 1.64 1.84 2dhgA12 LEU 98 HG 0.13 -0.11 -0.43 -0.04 1.64 1.19 2dhgA12 LEU 98 HD13 -0.26 0.03 -0.09 -0.04 0.93 0.56 2dhgA12 LEU 98 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 2dhgA12 PHE 99 H 0.31 0.41 0.26 -0.55 8.34 8.77 2dhgA12 PHE 99 HA 0.24 0.19 1.00 -0.75 4.62 5.30 2dhgA12 PHE 99 HB2 0.39 -0.04 0.02 -0.04 3.15 3.48 2dhgA12 PHE 99 HB3 0.15 -0.09 0.02 -0.04 3.06 3.10 2dhgA12 PHE 99 HD2 -0.30 0.06 0.04 -0.04 7.28 7.03 2dhgA12 PHE 99 HE2 -0.10 -0.05 -0.02 -0.04 7.38 7.17 2dhgA12 PHE 99 HZ -0.14 -0.04 -0.06 -0.04 7.32 7.04 2dhgA12 VAL 100 H -0.27 0.71 0.38 -0.55 8.24 8.50 2dhgA12 VAL 100 HA -0.33 0.38 0.93 -0.75 4.13 4.35 2dhgA12 VAL 100 HB -0.06 0.09 -0.08 -0.04 2.12 2.03 2dhgA12 VAL 100 HG13 0.19 -0.02 -0.35 -0.04 0.97 0.75 2dhgA12 VAL 100 HG23 -0.07 -0.04 -0.31 -0.04 0.95 0.49 2dhgA12 GLY 101 H -0.28 0.15 0.21 -0.55 8.43 7.96 2dhgA12 GLY 101 HA2 -0.11 0.14 1.05 -0.51 4.01 4.58 2dhgA12 GLY 101 HA3 -0.22 0.02 0.38 -0.51 4.01 3.69 2dhgA12 ASP 102 H -0.00 0.18 0.26 -0.55 8.40 8.29 2dhgA12 ASP 102 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 2dhgA12 ASP 102 HB2 -0.05 0.21 -0.13 -0.04 2.71 2.69 2dhgA12 ASP 102 HB3 -0.03 -0.01 0.15 -0.04 2.70 2.78 2dhgA12 LEU 103 H -0.01 0.37 -0.40 -0.55 8.37 7.78 2dhgA12 LEU 103 HA -0.07 0.26 0.62 -0.75 4.35 4.41 2dhgA12 LEU 103 HB2 -0.05 -0.21 -0.38 -0.04 1.64 0.95 2dhgA12 LEU 103 HB3 -0.06 0.05 -0.18 -0.04 1.64 1.40 2dhgA12 LEU 103 HG -0.08 0.10 -0.49 -0.04 1.64 1.14 2dhgA12 LEU 103 HD13 -0.07 -0.08 -0.40 -0.04 0.93 0.34 2dhgA12 LEU 103 HD23 -0.08 0.01 -0.20 -0.04 0.89 0.58 2dhgA12 THR 104 H -0.06 0.32 0.09 -0.55 8.28 8.09 2dhgA12 THR 104 HA -0.03 0.13 0.31 -0.75 4.39 4.05 2dhgA12 THR 104 HB -0.03 0.02 0.12 -0.04 4.32 4.38 2dhgA12 THR 104 HG23 -0.04 0.06 0.07 -0.04 1.22 1.27 2dhgA12 PRO 105 HA -0.02 0.13 0.47 -0.51 4.44 4.51 2dhgA12 PRO 105 HB2 -0.01 0.00 0.10 -0.04 2.28 2.33 2dhgA12 PRO 105 HB3 -0.01 0.12 0.12 -0.04 2.02 2.21 2dhgA12 PRO 105 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.99 2dhgA12 PRO 105 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2dhgA12 PRO 105 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 2dhgA12 PRO 105 HD3 -0.01 0.21 0.16 -0.04 3.65 3.96 2dhgA12 ASP 106 H -0.03 -0.04 -0.80 -0.55 8.40 6.98 2dhgA12 ASP 106 HA -0.02 0.20 0.74 -0.75 4.63 4.80 2dhgA12 ASP 106 HB2 -0.02 -0.01 0.00 -0.04 2.71 2.64 2dhgA12 ASP 106 HB3 -0.03 -0.04 -0.02 -0.04 2.70 2.56 2dhgA12 VAL 107 H -0.04 0.39 -0.18 -0.55 8.24 7.86 2dhgA12 VAL 107 HA -0.04 0.09 0.79 -0.75 4.13 4.22 2dhgA12 VAL 107 HB -0.06 0.11 -0.05 -0.04 2.12 2.08 2dhgA12 VAL 107 HG13 -0.08 -0.05 -0.03 -0.04 0.97 0.77 2dhgA12 VAL 107 HG23 -0.09 -0.04 -0.06 -0.04 0.95 0.72 2dhgA12 ASP 108 H -0.01 0.10 0.17 -0.55 8.40 8.11 2dhgA12 ASP 108 HA -0.01 0.31 0.84 -0.75 4.63 5.02 2dhgA12 ASP 108 HB2 0.00 0.01 0.02 -0.04 2.71 2.70 2dhgA12 ASP 108 HB3 0.01 -0.13 0.13 -0.04 2.70 2.67 2dhgA12 ASP 109 H 0.01 0.27 0.15 -0.55 8.40 8.28 2dhgA12 ASP 109 HA 0.05 0.04 0.26 -0.75 4.63 4.23 2dhgA12 ASP 109 HB2 0.02 0.16 0.06 -0.04 2.71 2.92 2dhgA12 ASP 109 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 2dhgA12 GLY 110 H 0.04 0.13 -0.11 -0.55 8.43 7.95 2dhgA12 GLY 110 HA2 0.12 0.08 0.34 -0.51 4.01 4.04 2dhgA12 GLY 110 HA3 0.07 0.08 0.27 -0.51 4.01 3.91 2dhgA12 MET 111 H 0.05 0.16 -0.64 -0.55 8.47 7.50 2dhgA12 MET 111 HA 0.06 0.11 0.59 -0.75 4.52 4.53 2dhgA12 MET 111 HB2 0.00 0.03 0.21 -0.04 2.15 2.35 2dhgA12 MET 111 HB3 -0.02 0.05 -0.01 -0.04 2.03 2.01 2dhgA12 MET 111 HG2 0.01 0.07 0.02 -0.04 2.63 2.68 2dhgA12 MET 111 HG3 0.02 -0.05 -0.04 -0.04 2.56 2.45 2dhgA12 MET 111 HE3 -0.05 0.01 0.01 -0.04 2.10 2.03 2dhgA12 LEU 112 H 0.06 0.45 0.07 -0.55 8.37 8.40 2dhgA12 LEU 112 HA 0.09 0.06 0.22 -0.75 4.35 3.97 2dhgA12 LEU 112 HB2 0.07 0.03 -0.08 -0.04 1.64 1.62 2dhgA12 LEU 112 HB3 0.15 -0.03 -0.05 -0.04 1.64 1.67 2dhgA12 LEU 112 HG 0.42 -0.00 -0.18 -0.04 1.64 1.84 2dhgA12 LEU 112 HD13 0.16 0.02 -0.15 -0.04 0.93 0.92 2dhgA12 LEU 112 HD23 0.12 -0.07 -0.25 -0.04 0.89 0.64 2dhgA12 TYR 113 H 0.25 0.58 -0.48 -0.55 8.29 8.08 2dhgA12 TYR 113 HA 0.15 -0.04 0.38 -0.75 4.56 4.30 2dhgA12 TYR 113 HB2 0.05 -0.21 0.13 -0.04 3.06 2.99 2dhgA12 TYR 113 HB3 0.06 0.13 0.10 -0.04 2.98 3.23 2dhgA12 TYR 113 HD2 0.03 -0.06 -0.03 -0.04 7.15 7.05 2dhgA12 TYR 113 HE2 0.02 0.07 -0.21 -0.04 6.85 6.68 2dhgA12 GLU 114 H 0.09 0.35 0.01 -0.55 8.60 8.51 2dhgA12 GLU 114 HA -0.35 0.01 0.32 -0.75 4.29 3.52 2dhgA12 GLU 114 HB2 0.03 0.11 0.26 -0.04 2.09 2.45 2dhgA12 GLU 114 HB3 -0.02 0.00 -0.03 -0.04 1.99 1.89 2dhgA12 GLU 114 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 2dhgA12 GLU 114 HG3 0.00 0.00 0.11 -0.04 2.34 2.42 2dhgA12 PHE 115 H 0.14 0.63 -0.14 -0.55 8.34 8.42 2dhgA12 PHE 115 HA -0.10 -0.01 0.25 -0.75 4.62 4.00 2dhgA12 PHE 115 HB2 -0.10 -0.05 -0.08 -0.04 3.15 2.87 2dhgA12 PHE 115 HB3 -0.19 0.09 -0.11 -0.04 3.06 2.81 2dhgA12 PHE 115 HD2 -0.46 0.02 -0.18 -0.04 7.28 6.61 2dhgA12 PHE 115 HE2 -0.22 0.00 -0.12 -0.04 7.38 7.00 2dhgA12 PHE 115 HZ -0.12 -0.08 -0.09 -0.04 7.32 6.99 2dhgA12 PHE 116 H 0.18 0.36 -0.79 -0.55 8.34 7.54 2dhgA12 PHE 116 HA 0.06 0.08 0.78 -0.75 4.62 4.79 2dhgA12 PHE 116 HB2 0.14 0.20 0.24 -0.04 3.15 3.69 2dhgA12 PHE 116 HB3 0.23 -0.08 0.01 -0.04 3.06 3.18 2dhgA12 PHE 116 HD2 0.27 0.08 -0.01 -0.04 7.28 7.58 2dhgA12 PHE 116 HE2 0.20 -0.04 -0.11 -0.04 7.38 7.40 2dhgA12 PHE 116 HZ 0.20 0.01 -0.15 -0.04 7.32 7.34 2dhgA12 VAL 117 H 0.07 0.59 0.22 -0.55 8.24 8.57 2dhgA12 VAL 117 HA 0.10 0.16 0.38 -0.75 4.13 4.02 2dhgA12 VAL 117 HB -0.70 -0.06 -0.03 -0.04 2.12 1.29 2dhgA12 VAL 117 HG13 -0.46 0.00 -0.14 -0.04 0.97 0.33 2dhgA12 VAL 117 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.89 2dhgA12 LYS 118 H -0.08 0.48 -0.84 -0.55 8.42 7.42 2dhgA12 LYS 118 HA -0.08 -0.02 0.35 -0.75 4.32 3.82 2dhgA12 LYS 118 HB2 -0.10 -0.08 -0.03 -0.04 1.87 1.61 2dhgA12 LYS 118 HB3 -0.16 0.10 -0.03 -0.04 1.79 1.66 2dhgA12 LYS 118 HG2 -0.15 0.02 -0.30 -0.04 1.46 0.99 2dhgA12 LYS 118 HG3 -0.09 -0.05 -0.08 -0.04 1.46 1.19 2dhgA12 LYS 118 HD2 -0.08 -0.05 -0.07 -0.04 1.69 1.45 2dhgA12 LYS 118 HD3 -0.13 0.02 -0.08 -0.04 1.68 1.44 2dhgA12 LYS 118 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.78 2dhgA12 LYS 118 HE3 -0.13 0.02 -0.07 -0.04 2.99 2.76 2dhgA12 VAL 119 H -0.13 0.30 0.01 -0.55 8.24 7.87 2dhgA12 VAL 119 HA -0.26 0.01 0.44 -0.75 4.13 3.57 2dhgA12 VAL 119 HB -0.28 -0.01 0.13 -0.04 2.12 1.92 2dhgA12 VAL 119 HG13 0.11 0.05 0.15 -0.04 0.97 1.24 2dhgA12 VAL 119 HG23 -0.79 -0.03 -0.04 -0.04 0.95 0.04 2dhgA12 TYR 120 H 0.11 0.65 -0.38 -0.55 8.29 8.12 2dhgA12 TYR 120 HA 0.05 0.20 0.82 -0.75 4.56 4.88 2dhgA12 TYR 120 HB2 0.26 -0.01 -0.04 -0.04 3.06 3.22 2dhgA12 TYR 120 HB3 0.13 -0.20 -0.04 -0.04 2.98 2.83 2dhgA12 TYR 120 HD2 0.12 -0.04 -0.06 -0.04 7.15 7.13 2dhgA12 TYR 120 HE2 0.02 -0.05 -0.04 -0.04 6.85 6.74 2dhgA12 PRO 121 HA 0.08 0.25 0.49 -0.51 4.44 4.75 2dhgA12 PRO 121 HB2 0.07 -0.02 0.10 -0.04 2.28 2.38 2dhgA12 PRO 121 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 2dhgA12 PRO 121 HG2 0.08 -0.06 -0.01 -0.04 2.03 2.01 2dhgA12 PRO 121 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 2dhgA12 PRO 121 HD2 0.13 0.02 0.19 -0.04 3.68 3.98 2dhgA12 PRO 121 HD3 0.02 0.31 0.00 -0.04 3.65 3.94 2dhgA12 SER 122 H 0.24 0.03 -0.83 -0.55 8.46 7.36 2dhgA12 SER 122 HA 0.14 0.24 0.68 -0.75 4.49 4.80 2dhgA12 SER 122 HB2 0.20 -0.45 0.18 -0.04 3.95 3.83 2dhgA12 SER 122 HB3 0.13 0.08 0.04 -0.04 3.93 4.14 2dhgA12 CYS 123 H 0.23 0.40 -0.24 -0.55 8.50 8.34 2dhgA12 CYS 123 HA -0.10 0.05 0.58 -0.75 4.58 4.36 2dhgA12 CYS 123 HB2 0.26 0.09 0.02 -0.04 2.97 3.30 2dhgA12 CYS 123 HB3 0.16 0.02 0.06 -0.04 2.97 3.17 2dhgA12 ARG 124 H -0.24 0.57 0.17 -0.55 8.46 8.41 2dhgA12 ARG 124 HA 0.01 0.19 0.64 -0.75 4.34 4.43 2dhgA12 ARG 124 HB2 -0.11 -0.11 -0.07 -0.04 1.90 1.57 2dhgA12 ARG 124 HB3 -0.06 0.01 -0.05 -0.04 1.80 1.66 2dhgA12 ARG 124 HG2 0.01 0.06 -0.20 -0.04 1.67 1.51 2dhgA12 ARG 124 HG3 -0.00 -0.12 -0.38 -0.04 1.67 1.13 2dhgA12 ARG 124 HD2 -0.01 0.09 -0.10 -0.04 3.22 3.16 2dhgA12 ARG 124 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.04 2dhgA12 GLY 125 H -0.13 0.12 0.15 -0.55 8.43 8.02 2dhgA12 GLY 125 HA2 -0.24 0.01 0.31 -0.51 4.01 3.58 2dhgA12 GLY 125 HA3 -0.21 0.16 0.45 -0.51 4.01 3.90 2dhgA12 GLY 126 H 0.07 0.13 0.12 -0.55 8.43 8.21 2dhgA12 GLY 126 HA2 0.07 0.14 0.77 -0.51 4.01 4.48 2dhgA12 GLY 126 HA3 0.17 -0.02 0.15 -0.51 4.01 3.81 2dhgA12 LYS 127 H 0.08 0.46 0.26 -0.55 8.42 8.66 2dhgA12 LYS 127 HA 0.03 0.10 0.97 -0.75 4.32 4.68 2dhgA12 LYS 127 HB2 0.05 0.01 -0.09 -0.04 1.87 1.79 2dhgA12 LYS 127 HB3 0.15 0.19 0.25 -0.04 1.79 2.33 2dhgA12 LYS 127 HG2 0.11 0.00 -0.07 -0.04 1.46 1.46 2dhgA12 LYS 127 HG3 0.10 -0.06 -0.30 -0.04 1.46 1.16 2dhgA12 LYS 127 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 2dhgA12 LYS 127 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 2dhgA12 LYS 127 HE2 0.03 0.00 -0.14 -0.04 2.99 2.84 2dhgA12 LYS 127 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2dhgA12 VAL 128 H 0.01 0.18 0.10 -0.55 8.24 7.98 2dhgA12 VAL 128 HA -0.07 0.15 1.03 -0.75 4.13 4.48 2dhgA12 VAL 128 HB -0.02 -0.05 -0.20 -0.04 2.12 1.81 2dhgA12 VAL 128 HG13 -0.02 -0.05 0.08 -0.04 0.97 0.94 2dhgA12 VAL 128 HG23 -0.08 0.10 -0.11 -0.04 0.95 0.82 2dhgA12 VAL 129 H -0.23 0.27 0.35 -0.55 8.24 8.08 2dhgA12 VAL 129 HA -0.07 0.04 0.43 -0.75 4.13 3.78 2dhgA12 VAL 129 HB -0.21 0.05 0.07 -0.04 2.12 1.99 2dhgA12 VAL 129 HG13 0.04 0.00 -0.00 -0.04 0.97 0.97 2dhgA12 VAL 129 HG23 -1.34 -0.04 -0.04 -0.04 0.95 -0.51 2dhgA12 LEU 130 H -0.05 0.20 0.20 -0.55 8.37 8.18 2dhgA12 LEU 130 HA -0.06 0.12 0.65 -0.75 4.35 4.31 2dhgA12 LEU 130 HB2 -0.02 0.04 -0.06 -0.04 1.64 1.56 2dhgA12 LEU 130 HB3 -0.02 -0.16 -0.27 -0.04 1.64 1.15 2dhgA12 LEU 130 HG -0.03 0.09 -0.30 -0.04 1.64 1.35 2dhgA12 LEU 130 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2dhgA12 LEU 130 HD23 -0.04 0.00 -0.31 -0.04 0.89 0.50 2dhgA12 ASP 131 H -0.01 0.22 0.11 -0.55 8.40 8.17 2dhgA12 ASP 131 HA 0.02 0.25 0.79 -0.75 4.63 4.93 2dhgA12 ASP 131 HB2 0.02 0.19 0.11 -0.04 2.71 2.98 2dhgA12 ASP 131 HB3 0.01 -0.16 0.12 -0.04 2.70 2.62 2dhgA12 GLN 132 H 0.02 0.19 0.17 -0.55 8.47 8.29 2dhgA12 GLN 132 HA 0.01 0.11 0.34 -0.75 4.36 4.07 2dhgA12 GLN 132 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 2dhgA12 GLN 132 HB3 0.01 -0.06 0.14 -0.04 2.02 2.07 2dhgA12 GLN 132 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 2dhgA12 GLN 132 HG3 0.01 0.06 -0.27 -0.04 2.39 2.14 2dhgA12 GLN 132 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 2dhgA12 GLN 132 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2dhgA12 THR 133 H 0.01 -0.01 -0.28 -0.55 8.28 7.45 2dhgA12 THR 133 HA 0.00 0.13 0.45 -0.75 4.39 4.21 2dhgA12 THR 133 HB 0.00 0.06 0.03 -0.04 4.32 4.38 2dhgA12 THR 133 HG23 0.01 0.01 0.01 -0.04 1.22 1.20 2dhgA12 GLY 134 H 0.00 0.06 -0.31 -0.55 8.43 7.63 2dhgA12 GLY 134 HA2 -0.01 0.05 0.23 -0.51 4.01 3.78 2dhgA12 GLY 134 HA3 -0.00 0.21 0.82 -0.51 4.01 4.52 2dhgA12 VAL 135 H -0.00 -0.09 0.07 -0.55 8.24 7.66 2dhgA12 VAL 135 HA -0.01 0.24 0.91 -0.75 4.13 4.51 2dhgA12 VAL 135 HB -0.01 0.11 0.02 -0.04 2.12 2.20 2dhgA12 VAL 135 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 2dhgA12 VAL 135 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.87 2dhgA12 SER 136 H -0.02 0.21 0.17 -0.55 8.46 8.27 2dhgA12 SER 136 HA -0.07 0.25 0.48 -0.75 4.49 4.40 2dhgA12 SER 136 HB2 -0.04 0.09 0.18 -0.04 3.95 4.14 2dhgA12 SER 136 HB3 -0.03 -0.02 0.07 -0.04 3.93 3.91 2dhgA12 LYS 137 H -0.10 0.37 0.18 -0.55 8.42 8.32 2dhgA12 LYS 137 HA 0.02 0.07 0.42 -0.75 4.32 4.08 2dhgA12 LYS 137 HB2 -0.16 -0.04 -0.05 -0.04 1.87 1.59 2dhgA12 LYS 137 HB3 0.15 0.00 0.00 -0.04 1.79 1.91 2dhgA12 LYS 137 HG2 0.01 -0.02 -0.21 -0.04 1.46 1.20 2dhgA12 LYS 137 HG3 -0.08 -0.04 -0.49 -0.04 1.46 0.81 2dhgA12 LYS 137 HD2 0.16 -0.00 -0.07 -0.04 1.69 1.74 2dhgA12 LYS 137 HD3 0.06 -0.04 -0.16 -0.04 1.68 1.51 2dhgA12 LYS 137 HE2 0.02 0.06 -0.08 -0.04 2.99 2.95 2dhgA12 LYS 137 HE3 0.17 -0.02 -0.10 -0.04 2.99 2.99 2dhgA12 GLY 138 H -0.07 0.02 -0.23 -0.55 8.43 7.60 2dhgA12 GLY 138 HA2 0.00 0.39 0.21 -0.51 4.01 4.11 2dhgA12 GLY 138 HA3 0.07 0.20 0.89 -0.51 4.01 4.66 2dhgA12 TYR 139 H -0.15 0.09 0.16 -0.55 8.29 7.83 2dhgA12 TYR 139 HA -0.12 0.10 0.46 -0.75 4.56 4.23 2dhgA12 TYR 139 HB2 0.04 0.26 0.35 -0.04 3.06 3.67 2dhgA12 TYR 139 HB3 0.04 0.02 -0.22 -0.04 2.98 2.78 2dhgA12 TYR 139 HD2 -0.09 0.07 -0.20 -0.04 7.15 6.89 2dhgA12 TYR 139 HE2 0.25 0.01 -0.10 -0.04 6.85 6.97 2dhgA12 GLY 140 H -0.12 0.83 0.39 -0.55 8.43 8.99 2dhgA12 GLY 140 HA2 -0.37 -0.05 0.54 -0.51 4.01 3.62 2dhgA12 GLY 140 HA3 -0.16 0.13 0.61 -0.51 4.01 4.08 2dhgA12 PHE 141 H 0.11 0.76 0.44 -0.55 8.34 9.10 2dhgA12 PHE 141 HA 0.18 0.23 0.97 -0.75 4.62 5.24 2dhgA12 PHE 141 HB2 0.10 -0.04 -0.01 -0.04 3.15 3.15 2dhgA12 PHE 141 HB3 0.15 0.05 0.06 -0.04 3.06 3.28 2dhgA12 PHE 141 HD2 0.23 -0.03 -0.07 -0.04 7.28 7.37 2dhgA12 PHE 141 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 2dhgA12 PHE 141 HZ 0.14 0.00 -0.06 -0.04 7.32 7.36 2dhgA12 VAL 142 H 0.18 0.63 0.43 -0.55 8.24 8.93 2dhgA12 VAL 142 HA -0.03 0.23 1.14 -0.75 4.13 4.72 2dhgA12 VAL 142 HB -0.54 0.05 0.09 -0.04 2.12 1.68 2dhgA12 VAL 142 HG13 0.08 0.00 -0.18 -0.04 0.97 0.83 2dhgA12 VAL 142 HG23 -0.14 -0.04 -0.01 -0.04 0.95 0.72 2dhgA12 LYS 143 H -0.31 0.36 0.35 -0.55 8.42 8.27 2dhgA12 LYS 143 HA -0.04 0.26 1.14 -0.75 4.32 4.93 2dhgA12 LYS 143 HB2 -0.12 -0.01 0.11 -0.04 1.87 1.81 2dhgA12 LYS 143 HB3 -0.07 0.07 0.08 -0.04 1.79 1.82 2dhgA12 LYS 143 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.36 2dhgA12 LYS 143 HG3 -0.02 -0.03 -0.28 -0.04 1.46 1.09 2dhgA12 LYS 143 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.58 2dhgA12 LYS 143 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.53 2dhgA12 LYS 143 HE2 -0.04 0.01 -0.09 -0.04 2.99 2.83 2dhgA12 LYS 143 HE3 -0.03 -0.01 -0.13 -0.04 2.99 2.78 2dhgA12 PHE 144 H 0.13 0.50 0.40 -0.55 8.34 8.82 2dhgA12 PHE 144 HA 0.05 0.15 0.85 -0.75 4.62 4.91 2dhgA12 PHE 144 HB2 0.09 0.02 -0.11 -0.04 3.15 3.10 2dhgA12 PHE 144 HB3 0.03 -0.17 -0.04 -0.04 3.06 2.85 2dhgA12 PHE 144 HD2 -0.02 0.04 -0.33 -0.04 7.28 6.93 2dhgA12 PHE 144 HE2 -0.15 -0.01 -0.17 -0.04 7.38 7.01 2dhgA12 PHE 144 HZ -0.92 0.03 -0.12 -0.04 7.32 6.27 2dhgA12 THR 145 H 0.27 0.31 0.23 -0.55 8.28 8.55 2dhgA12 THR 145 HA 0.13 0.21 0.96 -0.75 4.39 4.93 2dhgA12 THR 145 HB 0.09 -0.02 0.08 -0.04 4.32 4.42 2dhgA12 THR 145 HG23 0.06 0.01 -0.15 -0.04 1.22 1.09 2dhgA12 ASP 146 H 0.21 0.05 0.09 -0.55 8.40 8.19 2dhgA12 ASP 146 HA 0.12 0.26 0.97 -0.75 4.63 5.22 2dhgA12 ASP 146 HB2 0.08 0.00 0.16 -0.04 2.71 2.91 2dhgA12 ASP 146 HB3 0.01 -0.11 0.06 -0.04 2.70 2.62 2dhgA12 GLU 147 H -0.25 0.35 0.01 -0.55 8.60 8.17 2dhgA12 GLU 147 HA -0.70 0.06 0.29 -0.75 4.29 3.19 2dhgA12 GLU 147 HB2 -1.76 0.09 0.07 -0.04 2.09 0.45 2dhgA12 GLU 147 HB3 -0.46 0.01 0.04 -0.04 1.99 1.54 2dhgA12 GLU 147 HG2 -0.41 -0.06 -0.05 -0.04 2.34 1.78 2dhgA12 GLU 147 HG3 -0.92 0.04 0.00 -0.04 2.34 1.42 2dhgA12 LEU 148 H -0.18 0.11 -0.25 -0.55 8.37 7.51 2dhgA12 LEU 148 HA -0.13 0.08 0.32 -0.75 4.35 3.86 2dhgA12 LEU 148 HB2 -0.05 -0.01 -0.01 -0.04 1.64 1.52 2dhgA12 LEU 148 HB3 -0.05 0.07 0.02 -0.04 1.64 1.64 2dhgA12 LEU 148 HG -0.08 -0.09 0.05 -0.04 1.64 1.48 2dhgA12 LEU 148 HD13 -0.02 0.02 0.00 -0.04 0.93 0.90 2dhgA12 LEU 148 HD23 -0.06 0.02 0.01 -0.04 0.89 0.82 2dhgA12 GLU 149 H -0.14 0.22 -0.39 -0.55 8.60 7.74 2dhgA12 GLU 149 HA -0.21 0.12 0.53 -0.75 4.29 3.98 2dhgA12 GLU 149 HB2 -0.17 0.01 0.02 -0.04 2.09 1.92 2dhgA12 GLU 149 HB3 -0.17 0.04 0.02 -0.04 1.99 1.84 2dhgA12 GLU 149 HG2 -0.01 -0.13 -0.00 -0.04 2.34 2.16 2dhgA12 GLU 149 HG3 0.08 -0.04 0.02 -0.04 2.34 2.37 2dhgA12 GLN 150 H -0.36 0.38 -0.11 -0.55 8.47 7.84 2dhgA12 GLN 150 HA -1.19 0.03 0.23 -0.75 4.36 2.67 2dhgA12 GLN 150 HB2 -0.27 -0.06 -0.09 -0.04 2.15 1.69 2dhgA12 GLN 150 HB3 -0.33 0.12 0.19 -0.04 2.02 1.96 2dhgA12 GLN 150 HG2 -0.25 0.03 -0.45 -0.04 2.40 1.68 2dhgA12 GLN 150 HG3 -0.14 -0.01 -0.32 -0.04 2.39 1.89 2dhgA12 GLN 150 HE21 0.07 0.21 -0.12 -0.04 6.97 7.09 2dhgA12 GLN 150 HE22 0.09 0.02 0.05 -0.04 7.69 7.81 2dhgA12 LYS 151 H -0.27 0.45 -0.07 -0.55 8.42 7.98 2dhgA12 LYS 151 HA -0.14 0.04 0.37 -0.75 4.32 3.83 2dhgA12 LYS 151 HB2 -0.13 0.06 0.05 -0.04 1.87 1.81 2dhgA12 LYS 151 HB3 -0.09 0.01 -0.01 -0.04 1.79 1.66 2dhgA12 LYS 151 HG2 -0.17 -0.00 0.05 -0.04 1.46 1.29 2dhgA12 LYS 151 HG3 -0.11 0.01 -0.01 -0.04 1.46 1.30 2dhgA12 LYS 151 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 2dhgA12 LYS 151 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.56 2dhgA12 LYS 151 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 2dhgA12 LYS 151 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 2dhgA12 ARG 152 H -0.21 0.31 -0.30 -0.55 8.46 7.71 2dhgA12 ARG 152 HA -0.04 -0.01 0.33 -0.75 4.34 3.87 2dhgA12 ARG 152 HB2 -0.21 0.10 0.20 -0.04 1.90 1.95 2dhgA12 ARG 152 HB3 0.12 -0.02 0.02 -0.04 1.80 1.88 2dhgA12 ARG 152 HG2 0.02 -0.05 0.08 -0.04 1.67 1.68 2dhgA12 ARG 152 HG3 -0.05 0.03 0.13 -0.04 1.67 1.74 2dhgA12 ARG 152 HD2 -0.01 0.02 -0.12 -0.04 3.22 3.07 2dhgA12 ARG 152 HD3 0.12 -0.01 0.00 -0.04 3.22 3.29 2dhgA12 ALA 153 H -0.38 0.46 -0.75 -0.55 8.40 7.18 2dhgA12 ALA 153 HA 0.16 -0.07 0.54 -0.75 4.34 4.22 2dhgA12 ALA 153 HB3 -0.22 0.05 0.05 -0.04 1.41 1.25 2dhgA12 LEU 154 H -0.10 0.41 0.01 -0.55 8.37 8.15 2dhgA12 LEU 154 HA 0.04 -0.03 0.28 -0.75 4.35 3.88 2dhgA12 LEU 154 HB2 -0.03 0.18 0.16 -0.04 1.64 1.91 2dhgA12 LEU 154 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 2dhgA12 LEU 154 HG -0.06 0.03 0.01 -0.04 1.64 1.58 2dhgA12 LEU 154 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.72 2dhgA12 LEU 154 HD23 0.04 0.04 -0.15 -0.04 0.89 0.78 2dhgA12 THR 155 H 0.00 0.24 -0.44 -0.55 8.28 7.54 2dhgA12 THR 155 HA 0.02 0.13 0.71 -0.75 4.39 4.50 2dhgA12 THR 155 HB 0.01 -0.05 -0.00 -0.04 4.32 4.24 2dhgA12 THR 155 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 2dhgA12 GLU 156 H 0.06 0.48 0.10 -0.55 8.60 8.69 2dhgA12 GLU 156 HA 0.05 0.05 0.52 -0.75 4.29 4.16 2dhgA12 GLU 156 HB2 0.20 0.04 0.27 -0.04 2.09 2.56 2dhgA12 GLU 156 HB3 0.09 -0.03 0.04 -0.04 1.99 2.05 2dhgA12 GLU 156 HG2 0.05 -0.05 0.07 -0.04 2.34 2.36 2dhgA12 GLU 156 HG3 0.10 0.12 0.16 -0.04 2.34 2.68 2dhgA12 CYS 157 H 0.16 0.15 0.22 -0.55 8.50 8.48 2dhgA12 CYS 157 HA 0.09 0.03 0.41 -0.75 4.58 4.35 2dhgA12 CYS 157 HB2 0.31 0.09 0.06 -0.04 2.97 3.38 2dhgA12 CYS 157 HB3 0.28 -0.08 0.05 -0.04 2.97 3.18 2dhgA12 GLN 158 H 0.08 -0.00 -1.38 -0.55 8.47 6.62 2dhgA12 GLN 158 HA 0.07 -0.12 0.38 -0.75 4.36 3.93 2dhgA12 GLN 158 HB2 0.04 0.11 0.15 -0.04 2.15 2.40 2dhgA12 GLN 158 HB3 0.04 0.03 0.04 -0.04 2.02 2.08 2dhgA12 GLN 158 HG2 0.03 -0.05 0.13 -0.04 2.40 2.47 2dhgA12 GLN 158 HG3 0.03 -0.07 -0.02 -0.04 2.39 2.28 2dhgA12 GLN 158 HE21 0.03 0.30 0.23 -0.04 6.97 7.49 2dhgA12 GLN 158 HE22 0.04 -0.03 0.26 -0.04 7.69 7.91 2dhgA12 GLY 159 H 0.04 0.02 0.35 -0.55 8.43 8.29 2dhgA12 GLY 159 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 2dhgA12 GLY 159 HA3 0.02 -0.04 0.39 -0.51 4.01 3.86 2dhgA12 ALA 160 H 0.06 0.27 -0.10 -0.55 8.40 8.08 2dhgA12 ALA 160 HA 0.11 0.01 0.44 -0.75 4.34 4.14 2dhgA12 ALA 160 HB3 0.21 -0.02 0.11 -0.04 1.41 1.67 2dhgA12 VAL 161 H 0.05 0.14 0.31 -0.55 8.24 8.19 2dhgA12 VAL 161 HA -0.04 0.25 0.49 -0.75 4.13 4.08 2dhgA12 VAL 161 HB 0.01 -0.09 0.13 -0.04 2.12 2.14 2dhgA12 VAL 161 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 2dhgA12 VAL 161 HG23 -0.00 0.05 0.04 -0.04 0.95 0.99 2dhgA12 GLY 162 H 0.11 0.02 0.01 -0.55 8.43 8.03 2dhgA12 GLY 162 HA2 0.05 0.01 0.25 -0.51 4.01 3.81 2dhgA12 GLY 162 HA3 0.31 -0.02 0.23 -0.51 4.01 4.02 2dhgA12 LEU 163 H -0.49 0.05 -0.85 -0.55 8.37 6.53 2dhgA12 LEU 163 HA -0.50 -0.06 0.64 -0.75 4.35 3.68 2dhgA12 LEU 163 HB2 -2.84 -0.07 -0.09 -0.04 1.64 -1.41 2dhgA12 LEU 163 HB3 -0.78 0.18 -0.01 -0.04 1.64 0.98 2dhgA12 LEU 163 HG -0.35 -0.00 -0.22 -0.04 1.64 1.02 2dhgA12 LEU 163 HD13 -0.35 -0.03 -0.19 -0.04 0.93 0.32 2dhgA12 LEU 163 HD23 -0.30 -0.02 -0.14 -0.04 0.89 0.39 2dhgA12 GLY 164 H -0.18 0.00 0.08 -0.55 8.43 7.79 2dhgA12 GLY 164 HA2 -0.09 -0.16 0.40 -0.51 4.01 3.64 2dhgA12 GLY 164 HA3 -0.12 0.02 0.40 -0.51 4.01 3.80 2dhgA12 SER 165 H -0.05 -0.01 0.12 -0.55 8.46 7.96 2dhgA12 SER 165 HA -0.04 0.05 0.28 -0.75 4.49 4.03 2dhgA12 SER 165 HB2 -0.03 -0.09 0.10 -0.04 3.95 3.89 2dhgA12 SER 165 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 2dhgA12 LYS 166 H -0.05 -0.22 -0.58 -0.55 8.42 7.02 2dhgA12 LYS 166 HA -0.03 0.07 0.81 -0.75 4.32 4.41 2dhgA12 LYS 166 HB2 -0.04 -0.07 0.10 -0.04 1.87 1.81 2dhgA12 LYS 166 HB3 -0.03 0.07 0.11 -0.04 1.79 1.90 2dhgA12 LYS 166 HG2 -0.02 0.04 -0.04 -0.04 1.46 1.40 2dhgA12 LYS 166 HG3 -0.03 -0.15 -0.05 -0.04 1.46 1.19 2dhgA12 LYS 166 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 2dhgA12 LYS 166 HD3 -0.01 0.02 0.00 -0.04 1.68 1.64 2dhgA12 LYS 166 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2dhgA12 LYS 166 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2dhgA12 PRO 167 HA -0.05 0.26 0.25 -0.51 4.44 4.39 2dhgA12 PRO 167 HB2 -0.02 -0.11 -0.05 -0.04 2.28 2.07 2dhgA12 PRO 167 HB3 -0.02 0.06 0.01 -0.04 2.02 2.03 2dhgA12 PRO 167 HG2 -0.02 -0.04 -0.04 -0.04 2.03 1.88 2dhgA12 PRO 167 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 2dhgA12 PRO 167 HD2 -0.03 -0.01 0.22 -0.04 3.68 3.83 2dhgA12 PRO 167 HD3 -0.02 0.14 0.23 -0.04 3.65 3.95 2dhgA12 VAL 168 H -0.03 0.07 -0.09 -0.55 8.24 7.64 2dhgA12 VAL 168 HA -0.07 0.34 0.80 -0.75 4.13 4.45 2dhgA12 VAL 168 HB -0.04 -0.16 -0.03 -0.04 2.12 1.85 2dhgA12 VAL 168 HG13 -0.13 0.10 -0.23 -0.04 0.97 0.67 2dhgA12 VAL 168 HG23 0.01 -0.04 0.07 -0.04 0.95 0.95 2dhgA12 ARG 169 H -0.10 0.15 0.07 -0.55 8.46 8.03 2dhgA12 ARG 169 HA -0.02 0.07 0.81 -0.75 4.34 4.45 2dhgA12 ARG 169 HB2 -0.09 -0.07 0.11 -0.04 1.90 1.81 2dhgA12 ARG 169 HB3 -0.04 0.06 -0.05 -0.04 1.80 1.72 2dhgA12 ARG 169 HG2 0.00 0.04 0.01 -0.04 1.67 1.69 2dhgA12 ARG 169 HG3 -0.02 0.00 -0.09 -0.04 1.67 1.53 2dhgA12 ARG 169 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 2dhgA12 ARG 169 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2dhgA12 LEU 170 H 0.02 0.11 0.27 -0.55 8.37 8.22 2dhgA12 LEU 170 HA 0.01 0.32 0.80 -0.75 4.35 4.73 2dhgA12 LEU 170 HB2 0.06 0.09 0.16 -0.04 1.64 1.91 2dhgA12 LEU 170 HB3 0.08 -0.05 0.01 -0.04 1.64 1.64 2dhgA12 LEU 170 HG 0.09 -0.06 -0.03 -0.04 1.64 1.60 2dhgA12 LEU 170 HD13 0.18 -0.01 -0.47 -0.04 0.93 0.59 2dhgA12 LEU 170 HD23 0.21 -0.02 -0.30 -0.04 0.89 0.73 2dhgA12 SER 171 H 0.11 0.32 0.36 -0.55 8.46 8.70 2dhgA12 SER 171 HA 0.09 0.17 0.67 -0.75 4.49 4.68 2dhgA12 SER 171 HB2 0.42 -0.03 -0.09 -0.04 3.95 4.21 2dhgA12 SER 171 HB3 0.18 -0.06 0.10 -0.04 3.93 4.10 2dhgA12 VAL 172 H 0.11 0.20 0.11 -0.55 8.24 8.11 2dhgA12 VAL 172 HA 0.11 0.18 0.98 -0.75 4.13 4.65 2dhgA12 VAL 172 HB 0.05 -0.00 0.20 -0.04 2.12 2.33 2dhgA12 VAL 172 HG13 0.05 0.02 0.01 -0.04 0.97 1.00 2dhgA12 VAL 172 HG23 0.04 0.00 -0.02 -0.04 0.95 0.93 2dhgA12 ALA 173 H 0.18 0.16 0.10 -0.55 8.40 8.29 2dhgA12 ALA 173 HA 0.06 0.05 0.42 -0.75 4.34 4.11 2dhgA12 ALA 173 HB3 0.15 -0.00 -0.09 -0.04 1.41 1.43 2dhgA12 ILE 174 H -0.04 0.12 0.11 -0.55 8.25 7.90 2dhgA12 ILE 174 HA -0.00 0.22 0.82 -0.75 4.18 4.46 2dhgA12 ILE 174 HB -0.04 -0.03 0.04 -0.04 1.89 1.83 2dhgA12 ILE 174 HG12 0.00 0.04 -0.09 -0.04 1.49 1.41 2dhgA12 ILE 174 HG13 -0.01 0.00 -0.03 -0.04 1.21 1.13 2dhgA12 ILE 174 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 2dhgA12 ILE 174 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 2dhgA12 PRO 175 HA -0.06 0.08 0.40 -0.51 4.44 4.34 2dhgA12 PRO 175 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.25 2dhgA12 PRO 175 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 2dhgA12 PRO 175 HG2 -0.01 -0.05 0.14 -0.04 2.03 2.06 2dhgA12 PRO 175 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 2dhgA12 PRO 175 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 2dhgA12 PRO 175 HD3 0.01 0.29 0.19 -0.04 3.65 4.09 2dhgA12 LYS 176 H -0.02 0.14 -0.07 -0.55 8.42 7.92 2dhgA12 LYS 176 HA -0.03 0.12 0.45 -0.75 4.32 4.11 2dhgA12 LYS 176 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 2dhgA12 LYS 176 HB3 -0.01 -0.00 0.14 -0.04 1.79 1.87 2dhgA12 LYS 176 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 2dhgA12 LYS 176 HG3 -0.02 0.05 -0.13 -0.04 1.46 1.33 2dhgA12 LYS 176 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 2dhgA12 LYS 176 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2dhgA12 LYS 176 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2dhgA12 LYS 176 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2dhgA12 ALA 177 H -0.04 0.57 -0.12 -0.55 8.40 8.27 2dhgA12 ALA 177 HA -0.03 0.09 0.47 -0.75 4.34 4.11 2dhgA12 ALA 177 HB3 -0.05 0.01 0.05 -0.04 1.41 1.37 2dhgA12 SER 178 H -0.03 0.10 0.06 -0.55 8.46 8.04 2dhgA12 SER 178 HA -0.02 0.06 0.48 -0.75 4.49 4.25 2dhgA12 SER 178 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.96 2dhgA12 SER 178 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.01 2dhgA12 ARG 179 H -0.02 0.19 0.20 -0.55 8.46 8.28 2dhgA12 ARG 179 HA -0.01 0.12 0.79 -0.75 4.34 4.48 2dhgA12 ARG 179 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.94 2dhgA12 ARG 179 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.74 2dhgA12 ARG 179 HG2 -0.01 0.00 -0.13 -0.04 1.67 1.48 2dhgA12 ARG 179 HG3 -0.02 0.24 -0.12 -0.04 1.67 1.74 2dhgA12 ARG 179 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2dhgA12 ARG 179 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2dhgA12 VAL 180 H -0.01 0.19 0.13 -0.55 8.24 8.01 2dhgA12 VAL 180 HA -0.01 0.15 0.86 -0.75 4.13 4.37 2dhgA12 VAL 180 HB -0.01 0.02 -0.02 -0.04 2.12 2.08 2dhgA12 VAL 180 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 2dhgA12 VAL 180 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 2dhgA12 LYS 181 H -0.01 0.16 0.14 -0.55 8.42 8.16 2dhgA12 LYS 181 HA -0.01 0.25 0.93 -0.75 4.32 4.74 2dhgA12 LYS 181 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.73 2dhgA12 LYS 181 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 2dhgA12 LYS 181 HG2 -0.00 0.11 -0.11 -0.04 1.46 1.42 2dhgA12 LYS 181 HG3 -0.00 0.01 0.01 -0.04 1.46 1.43 2dhgA12 LYS 181 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 2dhgA12 LYS 181 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.52 2dhgA12 LYS 181 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2dhgA12 LYS 181 HE3 -0.00 0.08 -0.07 -0.04 2.99 2.96 2dhgA12 PRO 182 HA -0.00 0.02 0.45 -0.51 4.44 4.40 2dhgA12 PRO 182 HB2 -0.00 0.06 0.04 -0.04 2.28 2.34 2dhgA12 PRO 182 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2dhgA12 PRO 182 HG2 -0.00 0.02 0.14 -0.04 2.03 2.15 2dhgA12 PRO 182 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2dhgA12 PRO 182 HD2 -0.00 0.08 0.20 -0.04 3.68 3.91 2dhgA12 PRO 182 HD3 -0.01 0.18 0.17 -0.04 3.65 3.96 2dhgA12 VAL 183 H -0.00 0.13 0.26 -0.55 8.24 8.08 2dhgA12 VAL 183 HA -0.00 0.10 0.55 -0.75 4.13 4.02 2dhgA12 VAL 183 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 2dhgA12 VAL 183 HG13 -0.00 0.01 0.00 -0.04 0.97 0.94 2dhgA12 VAL 183 HG23 -0.00 -0.00 -0.02 -0.04 0.95 0.88 2dhgA12 GLU 184 H -0.00 0.16 0.12 -0.55 8.60 8.33 2dhgA12 GLU 184 HA -0.00 0.18 0.95 -0.75 4.29 4.66 2dhgA12 GLU 184 HB2 -0.00 0.05 -0.06 -0.04 2.09 2.04 2dhgA12 GLU 184 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.07 2dhgA12 GLU 184 HG2 -0.00 0.03 -0.09 -0.04 2.34 2.23 2dhgA12 GLU 184 HG3 -0.00 0.00 -0.05 -0.04 2.34 2.25 2dhgA12 SER 185 H -0.00 0.30 0.09 -0.55 8.46 8.30 2dhgA12 SER 185 HA -0.00 0.11 0.70 -0.75 4.49 4.54 2dhgA12 SER 185 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 2dhgA12 SER 185 HB3 -0.00 0.02 -0.26 -0.04 3.93 3.65 2dhgA12 GLY 186 H -0.00 0.11 0.09 -0.55 8.43 8.08 2dhgA12 GLY 186 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 2dhgA12 GLY 186 HA3 -0.00 0.24 0.88 -0.51 4.01 4.62 2dhgA12 PRO 187 HA -0.00 0.04 0.49 -0.51 4.44 4.46 2dhgA12 PRO 187 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.26 2dhgA12 PRO 187 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 2dhgA12 PRO 187 HG2 -0.00 0.04 0.15 -0.04 2.03 2.17 2dhgA12 PRO 187 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 2dhgA12 PRO 187 HD2 -0.00 0.13 0.23 -0.04 3.68 3.99 2dhgA12 PRO 187 HD3 -0.00 0.09 0.18 -0.04 3.65 3.88 2dhgA12 SER 188 H -0.00 0.25 0.25 -0.55 8.46 8.41 2dhgA12 SER 188 HA -0.00 0.06 0.57 -0.75 4.49 4.36 2dhgA12 SER 188 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 2dhgA12 SER 188 HB3 -0.00 0.09 -0.20 -0.04 3.93 3.78 2dhgA12 SER 189 H -0.00 0.09 0.12 -0.55 8.46 8.12 2dhgA12 SER 189 HA -0.00 0.07 0.43 -0.75 4.49 4.24 2dhgA12 SER 189 HB2 -0.00 -0.07 0.12 -0.04 3.95 3.97 2dhgA12 SER 189 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 2dhgA12 GLY 190 H -0.00 0.08 0.07 -0.55 8.43 8.04 2dhgA12 GLY 190 HA2 -0.00 0.14 0.21 -0.51 4.01 3.85 2dhgA12 GLY 190 HA3 -0.00 0.03 0.21 -0.51 4.01 3.73