============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 41 1.000 30.132 22.457 36.410 -99.200 -91.000 HIS 47 0.900 24.955 3.431 30.267 -99.200 -91.000 PHE 48 1.000 29.109 3.083 30.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h43D1 LYS 75 HA 0.00 -0.05 0.15 -0.75 4.32 3.67 3h43D1 LYS 75 HB2 0.00 0.04 0.02 -0.04 1.87 1.89 3h43D1 LYS 75 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 3h43D1 LYS 75 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 3h43D1 LYS 75 HG3 0.00 0.04 0.02 -0.04 1.46 1.49 3h43D1 LYS 75 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3h43D1 LYS 75 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 3h43D1 LYS 75 HE2 0.00 0.02 0.02 -0.04 2.99 2.98 3h43D1 LYS 75 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 3h43D1 GLU 76 H -0.00 0.25 0.11 -0.55 8.60 8.41 3h43D1 GLU 76 HA -0.00 0.08 0.35 -0.75 4.29 3.97 3h43D1 GLU 76 HB2 -0.00 0.07 0.14 -0.04 2.09 2.25 3h43D1 GLU 76 HB3 -0.01 -0.05 0.15 -0.04 1.99 2.05 3h43D1 GLU 76 HG2 -0.01 -0.00 -0.23 -0.04 2.34 2.06 3h43D1 GLU 76 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 3h43D1 ASN 77 H -0.00 0.12 -0.10 -0.55 8.53 8.00 3h43D1 ASN 77 HA -0.01 0.07 0.38 -0.75 4.76 4.46 3h43D1 ASN 77 HB2 -0.01 0.03 0.09 -0.04 2.88 2.96 3h43D1 ASN 77 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.78 3h43D1 ASN 77 HD21 0.00 0.04 -0.10 -0.04 7.03 6.93 3h43D1 ASN 77 HD22 0.00 -0.04 -0.08 -0.04 7.74 7.58 3h43D1 GLU 78 H 0.00 0.09 -0.22 -0.55 8.60 7.93 3h43D1 GLU 78 HA 0.01 0.04 0.40 -0.75 4.29 3.99 3h43D1 GLU 78 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 3h43D1 GLU 78 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 3h43D1 GLU 78 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 3h43D1 GLU 78 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 3h43D1 ILE 79 H 0.00 0.63 -0.14 -0.55 8.25 8.20 3h43D1 ILE 79 HA 0.01 0.03 0.46 -0.75 4.18 3.93 3h43D1 ILE 79 HB 0.00 0.05 0.14 -0.04 1.89 2.05 3h43D1 ILE 79 HG12 0.00 -0.03 0.00 -0.04 1.49 1.43 3h43D1 ILE 79 HG13 0.00 0.09 0.02 -0.04 1.21 1.28 3h43D1 ILE 79 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.80 3h43D1 ILE 79 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.68 3h43D1 LEU 80 H -0.00 0.70 -0.02 -0.55 8.37 8.50 3h43D1 LEU 80 HA -0.00 0.02 0.43 -0.75 4.35 4.05 3h43D1 LEU 80 HB2 -0.01 0.11 0.19 -0.04 1.64 1.89 3h43D1 LEU 80 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.56 3h43D1 LEU 80 HG -0.01 0.06 0.07 -0.04 1.64 1.72 3h43D1 LEU 80 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3h43D1 LEU 80 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.84 3h43D1 ARG 81 H 0.01 0.56 -0.05 -0.55 8.46 8.43 3h43D1 ARG 81 HA 0.04 0.01 0.40 -0.75 4.34 4.03 3h43D1 ARG 81 HB2 0.03 0.07 0.14 -0.04 1.90 2.09 3h43D1 ARG 81 HB3 0.05 -0.01 -0.05 -0.04 1.80 1.75 3h43D1 ARG 81 HG2 0.04 -0.01 0.04 -0.04 1.67 1.69 3h43D1 ARG 81 HG3 0.01 0.02 0.05 -0.04 1.67 1.70 3h43D1 ARG 81 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 3h43D1 ARG 81 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 3h43D1 ARG 82 H 0.03 0.45 -0.32 -0.55 8.46 8.07 3h43D1 ARG 82 HA 0.04 0.01 0.44 -0.75 4.34 4.08 3h43D1 ARG 82 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 3h43D1 ARG 82 HB3 0.02 0.17 0.22 -0.04 1.80 2.17 3h43D1 ARG 82 HG2 0.02 -0.00 -0.14 -0.04 1.67 1.50 3h43D1 ARG 82 HG3 0.02 -0.03 0.02 -0.04 1.67 1.63 3h43D1 ARG 82 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 3h43D1 ARG 82 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3h43D1 GLU 83 H 0.03 0.47 -0.09 -0.55 8.60 8.46 3h43D1 GLU 83 HA 0.03 -0.01 0.36 -0.75 4.29 3.92 3h43D1 GLU 83 HB2 0.02 0.02 0.16 -0.04 2.09 2.24 3h43D1 GLU 83 HB3 0.02 0.09 0.17 -0.04 1.99 2.24 3h43D1 GLU 83 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 3h43D1 GLU 83 HG3 0.02 0.00 -0.10 -0.04 2.34 2.23 3h43D1 LEU 84 H 0.07 0.46 -0.14 -0.55 8.37 8.21 3h43D1 LEU 84 HA 0.15 -0.03 0.35 -0.75 4.35 4.06 3h43D1 LEU 84 HB2 0.17 0.09 0.15 -0.04 1.64 2.00 3h43D1 LEU 84 HB3 0.26 -0.05 0.01 -0.04 1.64 1.82 3h43D1 LEU 84 HG 0.00 0.21 0.05 -0.04 1.64 1.86 3h43D1 LEU 84 HD13 -0.16 -0.04 -0.04 -0.04 0.93 0.65 3h43D1 LEU 84 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.78 3h43D1 ASP 85 H 0.15 0.49 -0.12 -0.55 8.40 8.37 3h43D1 ASP 85 HA 0.07 0.01 0.42 -0.75 4.63 4.38 3h43D1 ASP 85 HB2 0.06 0.08 0.17 -0.04 2.71 2.97 3h43D1 ASP 85 HB3 0.02 -0.06 -0.04 -0.04 2.70 2.57 3h43D1 ARG 86 H 0.05 0.56 -0.20 -0.55 8.46 8.32 3h43D1 ARG 86 HA 0.01 -0.04 0.24 -0.75 4.34 3.79 3h43D1 ARG 86 HB2 0.02 -0.04 0.08 -0.04 1.90 1.91 3h43D1 ARG 86 HB3 0.03 0.19 0.17 -0.04 1.80 2.15 3h43D1 ARG 86 HG2 0.01 0.01 0.11 -0.04 1.67 1.76 3h43D1 ARG 86 HG3 0.01 -0.04 0.07 -0.04 1.67 1.66 3h43D1 ARG 86 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 3h43D1 ARG 86 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 3h43D1 ARG 88 HA -0.06 -0.17 0.21 -0.75 4.34 3.56 3h43D1 ARG 88 HB2 -0.30 -0.08 0.11 -0.04 1.90 1.59 3h43D1 ARG 88 HB3 -0.21 -0.08 0.12 -0.04 1.80 1.59 3h43D1 ARG 88 HG2 -0.27 0.08 0.15 -0.04 1.67 1.59 3h43D1 ARG 88 HG3 -0.26 0.05 -0.14 -0.04 1.67 1.29 3h43D1 ARG 88 HD2 -0.69 -0.02 0.01 -0.04 3.22 2.48 3h43D1 ARG 88 HD3 -2.33 -0.05 0.03 -0.04 3.22 0.83 3h43D1 VAL 89 H -0.04 0.38 -0.62 -0.55 8.24 7.41 3h43D1 VAL 89 HA -0.06 0.03 0.63 -0.75 4.13 3.97 3h43D1 VAL 89 HB -0.03 -0.06 0.07 -0.04 2.12 2.06 3h43D1 VAL 89 HG13 -0.03 0.05 -0.08 -0.04 0.97 0.86 3h43D1 VAL 89 HG23 -0.02 0.11 0.03 -0.04 0.95 1.03 3h43D1 PRO 90 HA -0.03 -0.07 0.24 -0.51 4.44 4.07 3h43D1 PRO 90 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 3h43D1 PRO 90 HB3 -0.02 -0.07 0.10 -0.04 2.02 1.99 3h43D1 PRO 90 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.02 3h43D1 PRO 90 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 3h43D1 PRO 90 HD2 -0.03 0.06 0.18 -0.04 3.68 3.84 3h43D1 PRO 90 HD3 -0.05 0.19 0.22 -0.04 3.65 3.96 3h43D1 PRO 91 HA -0.02 -0.03 0.42 -0.51 4.44 4.30 3h43D1 PRO 91 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.22 3h43D1 PRO 91 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 3h43D1 PRO 91 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 3h43D1 PRO 91 HG3 -0.01 0.00 0.08 -0.04 2.03 2.06 3h43D1 PRO 91 HD2 -0.01 0.11 0.26 -0.04 3.68 4.00 3h43D1 PRO 91 HD3 -0.01 0.05 0.27 -0.04 3.65 3.92 3h43D1 LEU 92 H -0.02 0.18 0.16 -0.55 8.37 8.14 3h43D1 LEU 92 HA -0.03 0.23 0.85 -0.75 4.35 4.65 3h43D1 LEU 92 HB2 -0.03 -0.07 -0.03 -0.04 1.64 1.47 3h43D1 LEU 92 HB3 -0.03 -0.03 -0.10 -0.04 1.64 1.44 3h43D1 LEU 92 HG -0.04 -0.14 -0.51 -0.04 1.64 0.91 3h43D1 LEU 92 HD13 -0.06 0.07 -0.21 -0.04 0.93 0.69 3h43D1 LEU 92 HD23 -0.04 0.04 -0.32 -0.04 0.89 0.53 3h43D1 ILE 93 H -0.03 0.61 0.20 -0.55 8.25 8.48 3h43D1 ILE 93 HA -0.02 0.08 0.67 -0.75 4.18 4.17 3h43D1 ILE 93 HB -0.04 -0.00 0.01 -0.04 1.89 1.82 3h43D1 ILE 93 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.38 3h43D1 ILE 93 HG13 -0.03 0.02 -0.07 -0.04 1.21 1.08 3h43D1 ILE 93 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.76 3h43D1 ILE 93 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.75 3h43D1 VAL 94 H -0.01 0.13 0.21 -0.55 8.24 8.02 3h43D1 VAL 94 HA -0.01 0.34 0.96 -0.75 4.13 4.67 3h43D1 VAL 94 HB -0.00 -0.06 0.16 -0.04 2.12 2.18 3h43D1 VAL 94 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 3h43D1 VAL 94 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 3h43D1 GLY 95 H 0.00 0.68 0.36 -0.55 8.43 8.93 3h43D1 GLY 95 HA2 0.02 0.19 0.92 -0.51 4.01 4.63 3h43D1 GLY 95 HA3 0.02 -0.03 0.17 -0.51 4.01 3.66 3h43D1 THR 96 H 0.03 0.46 0.16 -0.55 8.28 8.38 3h43D1 THR 96 HA 0.01 0.30 0.90 -0.75 4.39 4.85 3h43D1 THR 96 HB 0.02 -0.03 0.08 -0.04 4.32 4.34 3h43D1 THR 96 HG23 0.01 0.06 -0.16 -0.04 1.22 1.08 3h43D1 VAL 97 H 0.01 0.77 0.22 -0.55 8.24 8.70 3h43D1 VAL 97 HA 0.02 0.07 0.57 -0.75 4.13 4.04 3h43D1 VAL 97 HB 0.01 0.09 0.15 -0.04 2.12 2.33 3h43D1 VAL 97 HG13 0.01 -0.02 -0.41 -0.04 0.97 0.51 3h43D1 VAL 97 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 3h43D1 VAL 98 H 0.02 0.71 0.44 -0.55 8.24 8.87 3h43D1 VAL 98 HA 0.01 0.11 0.75 -0.75 4.13 4.25 3h43D1 VAL 98 HB 0.02 -0.00 0.05 -0.04 2.12 2.14 3h43D1 VAL 98 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 3h43D1 VAL 98 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 3h43D1 ASP 99 H 0.02 0.27 0.27 -0.55 8.40 8.41 3h43D1 ASP 99 HA 0.01 0.06 0.31 -0.75 4.63 4.25 3h43D1 ASP 99 HB2 0.01 0.05 0.16 -0.04 2.71 2.88 3h43D1 ASP 99 HB3 0.01 0.25 0.04 -0.04 2.70 2.96 3h43D1 LYS 100 H 0.01 0.17 0.14 -0.55 8.42 8.19 3h43D1 LYS 100 HA 0.01 0.08 0.72 -0.75 4.32 4.38 3h43D1 LYS 100 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 3h43D1 LYS 100 HB3 0.01 0.14 0.04 -0.04 1.79 1.94 3h43D1 LYS 100 HG2 0.01 0.00 -0.05 -0.04 1.46 1.38 3h43D1 LYS 100 HG3 0.01 -0.09 -0.07 -0.04 1.46 1.26 3h43D1 LYS 100 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 3h43D1 LYS 100 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3h43D1 LYS 100 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 3h43D1 LYS 100 HE3 0.01 0.44 0.09 -0.04 2.99 3.48 3h43D1 VAL 101 H 0.01 0.49 0.27 -0.55 8.24 8.46 3h43D1 VAL 101 HA 0.01 0.22 0.92 -0.75 4.13 4.52 3h43D1 VAL 101 HB 0.02 -0.08 -0.15 -0.04 2.12 1.87 3h43D1 VAL 101 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.75 3h43D1 VAL 101 HG23 0.01 0.01 -0.25 -0.04 0.95 0.69 3h43D1 GLY 102 H 0.01 0.11 0.16 -0.55 8.43 8.17 3h43D1 GLY 102 HA2 0.01 0.30 0.84 -0.51 4.01 4.64 3h43D1 GLY 102 HA3 0.01 -0.07 0.38 -0.51 4.01 3.83 3h43D1 GLU 103 H 0.01 0.13 0.17 -0.55 8.60 8.36 3h43D1 GLU 103 HA 0.01 0.17 0.55 -0.75 4.29 4.26 3h43D1 GLU 103 HB2 0.01 -0.03 0.13 -0.04 2.09 2.15 3h43D1 GLU 103 HB3 0.01 0.05 0.09 -0.04 1.99 2.09 3h43D1 GLU 103 HG2 0.00 -0.05 0.10 -0.04 2.34 2.35 3h43D1 GLU 103 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 3h43D1 ARG 104 H 0.01 -0.03 -0.02 -0.55 8.46 7.86 3h43D1 ARG 104 HA 0.01 0.32 0.93 -0.75 4.34 4.84 3h43D1 ARG 104 HB2 0.01 -0.07 0.09 -0.04 1.90 1.89 3h43D1 ARG 104 HB3 0.02 0.12 0.29 -0.04 1.80 2.18 3h43D1 ARG 104 HG2 0.01 0.13 -0.01 -0.04 1.67 1.76 3h43D1 ARG 104 HG3 0.01 -0.12 -0.41 -0.04 1.67 1.11 3h43D1 ARG 104 HD2 0.01 0.11 0.01 -0.04 3.22 3.31 3h43D1 ARG 104 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 3h43D1 LYS 105 H 0.01 0.12 -0.08 -0.55 8.42 7.93 3h43D1 LYS 105 HA 0.02 0.31 0.99 -0.75 4.32 4.89 3h43D1 LYS 105 HB2 0.02 -0.18 0.03 -0.04 1.87 1.69 3h43D1 LYS 105 HB3 0.02 0.10 -0.01 -0.04 1.79 1.86 3h43D1 LYS 105 HG2 0.02 0.10 -0.08 -0.04 1.46 1.46 3h43D1 LYS 105 HG3 0.02 -0.09 -0.35 -0.04 1.46 1.00 3h43D1 LYS 105 HD2 0.01 -0.07 -0.09 -0.04 1.69 1.51 3h43D1 LYS 105 HD3 0.02 0.05 -0.11 -0.04 1.68 1.59 3h43D1 LYS 105 HE2 0.02 0.04 -0.09 -0.04 2.99 2.91 3h43D1 LYS 105 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 3h43D1 VAL 106 H 0.03 0.67 0.31 -0.55 8.24 8.70 3h43D1 VAL 106 HA 0.02 0.13 0.93 -0.75 4.13 4.45 3h43D1 VAL 106 HB 0.02 0.06 -0.07 -0.04 2.12 2.10 3h43D1 VAL 106 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.67 3h43D1 VAL 106 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 3h43D1 VAL 107 H 0.03 0.64 0.34 -0.55 8.24 8.69 3h43D1 VAL 107 HA 0.05 0.30 1.05 -0.75 4.13 4.78 3h43D1 VAL 107 HB 0.02 -0.07 0.19 -0.04 2.12 2.22 3h43D1 VAL 107 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 3h43D1 VAL 107 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.84 3h43D1 VAL 108 H 0.09 0.72 0.36 -0.55 8.24 8.86 3h43D1 VAL 108 HA 0.04 0.20 1.10 -0.75 4.13 4.72 3h43D1 VAL 108 HB 0.05 -0.01 -0.21 -0.04 2.12 1.90 3h43D1 VAL 108 HG13 0.03 -0.01 -0.36 -0.04 0.97 0.59 3h43D1 VAL 108 HG23 0.09 0.02 -0.08 -0.04 0.95 0.93 3h43D1 LYS 109 H 0.04 0.69 0.23 -0.55 8.42 8.83 3h43D1 LYS 109 HA 0.06 0.11 0.86 -0.75 4.32 4.60 3h43D1 LYS 109 HB2 0.02 -0.05 0.05 -0.04 1.87 1.84 3h43D1 LYS 109 HB3 0.03 -0.04 0.20 -0.04 1.79 1.93 3h43D1 LYS 109 HG2 0.03 0.20 -0.22 -0.04 1.46 1.44 3h43D1 LYS 109 HG3 0.02 0.04 -0.06 -0.04 1.46 1.43 3h43D1 LYS 109 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.59 3h43D1 LYS 109 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 3h43D1 LYS 109 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 3h43D1 LYS 109 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 3h43D1 SER 110 H 0.18 0.43 0.17 -0.55 8.46 8.69 3h43D1 SER 110 HA 0.06 0.01 0.41 -0.75 4.49 4.21 3h43D1 SER 110 HB2 0.15 0.03 -0.00 -0.04 3.95 4.09 3h43D1 SER 110 HB3 0.22 0.18 -0.01 -0.04 3.93 4.28 3h43D1 SER 111 H 0.03 0.38 0.28 -0.55 8.46 8.61 3h43D1 SER 111 HA 0.03 0.14 0.57 -0.75 4.49 4.47 3h43D1 SER 111 HB2 0.01 -0.04 0.13 -0.04 3.95 4.02 3h43D1 SER 111 HB3 0.01 0.03 0.14 -0.04 3.93 4.08 3h43D1 THR 112 H 0.05 -0.01 -0.30 -0.55 8.28 7.47 3h43D1 THR 112 HA 0.03 0.09 0.43 -0.75 4.39 4.18 3h43D1 THR 112 HB 0.05 0.02 0.10 -0.04 4.32 4.45 3h43D1 THR 112 HG23 0.01 -0.01 0.01 -0.04 1.22 1.20 3h43D1 GLY 113 H 0.06 0.30 -0.84 -0.55 8.43 7.40 3h43D1 GLY 113 HA2 0.03 -0.01 0.24 -0.51 4.01 3.76 3h43D1 GLY 113 HA3 0.03 0.17 0.87 -0.51 4.01 4.57 3h43D1 PRO 114 HA -0.06 0.11 0.58 -0.51 4.44 4.56 3h43D1 PRO 114 HB2 -0.49 0.10 0.04 -0.04 2.28 1.88 3h43D1 PRO 114 HB3 -0.12 0.01 0.08 -0.04 2.02 1.95 3h43D1 PRO 114 HG2 0.46 -0.02 -0.11 -0.04 2.03 2.32 3h43D1 PRO 114 HG3 0.13 0.04 -0.02 -0.04 2.03 2.14 3h43D1 PRO 114 HD2 0.13 0.05 -0.44 -0.04 3.68 3.38 3h43D1 PRO 114 HD3 0.05 0.15 0.02 -0.04 3.65 3.83 3h43D1 SER 115 H -0.23 0.15 0.22 -0.55 8.46 8.07 3h43D1 SER 115 HA 0.08 0.25 1.15 -0.75 4.49 5.21 3h43D1 SER 115 HB2 -0.08 -0.05 0.08 -0.04 3.95 3.86 3h43D1 SER 115 HB3 -0.01 0.00 -0.03 -0.04 3.93 3.85 3h43D1 PHE 116 H 0.22 0.62 0.38 -0.55 8.34 9.01 3h43D1 PHE 116 HA 0.00 0.17 0.92 -0.75 4.62 4.96 3h43D1 PHE 116 HB2 0.01 -0.02 -0.07 -0.04 3.15 3.02 3h43D1 PHE 116 HB3 0.01 0.08 -0.06 -0.04 3.06 3.05 3h43D1 PHE 116 HD2 0.00 -0.00 -0.18 -0.04 7.28 7.06 3h43D1 PHE 116 HE2 0.00 0.00 -0.15 -0.04 7.38 7.19 3h43D1 PHE 116 HZ 0.00 -0.00 -0.10 -0.04 7.32 7.18 3h43D1 LEU 117 H 0.14 0.22 0.17 -0.55 8.37 8.36 3h43D1 LEU 117 HA 0.07 0.19 0.89 -0.75 4.35 4.74 3h43D1 LEU 117 HB2 0.04 -0.01 0.04 -0.04 1.64 1.66 3h43D1 LEU 117 HB3 0.06 -0.01 0.17 -0.04 1.64 1.82 3h43D1 LEU 117 HG 0.04 0.03 -0.27 -0.04 1.64 1.40 3h43D1 LEU 117 HD13 0.03 0.04 -0.20 -0.04 0.93 0.76 3h43D1 LEU 117 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 3h43D1 VAL 118 H 0.06 0.75 0.34 -0.55 8.24 8.84 3h43D1 VAL 118 HA 0.04 0.20 0.97 -0.75 4.13 4.58 3h43D1 VAL 118 HB 0.01 0.03 -0.07 -0.04 2.12 2.05 3h43D1 VAL 118 HG13 0.04 0.02 -0.34 -0.04 0.97 0.64 3h43D1 VAL 118 HG23 0.03 0.03 -0.17 -0.04 0.95 0.80 3h43D1 ASN 119 H 0.02 0.15 0.15 -0.55 8.53 8.31 3h43D1 ASN 119 HA 0.02 0.15 0.81 -0.75 4.76 4.99 3h43D1 ASN 119 HB2 0.02 -0.05 0.12 -0.04 2.88 2.92 3h43D1 ASN 119 HB3 0.02 0.10 -0.06 -0.04 2.79 2.81 3h43D1 ASN 119 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 3h43D1 ASN 119 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 3h43D1 VAL 120 H 0.02 0.81 0.33 -0.55 8.24 8.86 3h43D1 VAL 120 HA 0.03 0.01 0.72 -0.75 4.13 4.13 3h43D1 VAL 120 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 3h43D1 VAL 120 HG13 0.02 0.05 -0.16 -0.04 0.97 0.84 3h43D1 VAL 120 HG23 0.02 -0.01 -0.33 -0.04 0.95 0.58 3h43D1 SER 121 H 0.05 0.46 0.20 -0.55 8.46 8.63 3h43D1 SER 121 HA 0.07 0.05 0.50 -0.75 4.49 4.36 3h43D1 SER 121 HB2 0.14 -0.05 0.13 -0.04 3.95 4.12 3h43D1 SER 121 HB3 0.11 0.02 0.02 -0.04 3.93 4.03 3h43D1 HIS 122 H 0.25 0.12 0.17 -0.55 8.41 8.40 3h43D1 HIS 122 HA -0.07 0.15 0.41 -0.75 4.63 4.37 3h43D1 HIS 122 HB2 -0.14 0.01 0.11 -0.04 3.26 3.20 3h43D1 HIS 122 HB3 -0.14 -0.02 0.14 -0.04 3.20 3.14 3h43D1 HIS 122 HD2 -0.30 -0.01 -0.09 -0.04 6.97 6.53 3h43D1 HIS 122 HE1 -0.77 0.06 -0.01 -0.04 7.75 6.99 3h43D1 PHE 123 H -0.39 0.00 -0.52 -0.55 8.34 6.88 3h43D1 PHE 123 HA -0.31 0.06 0.47 -0.75 4.62 4.08 3h43D1 PHE 123 HB2 -0.17 -0.03 0.06 -0.04 3.15 2.96 3h43D1 PHE 123 HB3 -0.14 0.14 0.11 -0.04 3.06 3.13 3h43D1 PHE 123 HD2 -0.14 -0.02 0.03 -0.04 7.28 7.11 3h43D1 PHE 123 HE2 0.03 0.07 -0.04 -0.04 7.38 7.40 3h43D1 PHE 123 HZ 0.08 -0.03 -0.19 -0.04 7.32 7.13 3h43D1 VAL 124 H -0.01 0.49 -0.43 -0.55 8.24 7.75 3h43D1 VAL 124 HA 0.03 0.15 0.87 -0.75 4.13 4.42 3h43D1 VAL 124 HB 0.03 0.08 -0.15 -0.04 2.12 2.03 3h43D1 VAL 124 HG13 0.02 -0.04 -0.46 -0.04 0.97 0.45 3h43D1 VAL 124 HG23 0.04 -0.02 -0.61 -0.04 0.95 0.31 3h43D1 ASN 125 H 0.01 0.16 0.04 -0.55 8.53 8.19 3h43D1 ASN 125 HA 0.01 0.18 0.58 -0.75 4.76 4.77 3h43D1 ASN 125 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 3h43D1 ASN 125 HB3 0.01 -0.03 0.16 -0.04 2.79 2.88 3h43D1 ASN 125 HD21 0.01 0.00 -0.01 -0.04 7.03 6.98 3h43D1 ASN 125 HD22 0.01 0.04 -0.00 -0.04 7.74 7.74 3h43D1 PRO 126 HA 0.01 0.04 0.33 -0.51 4.44 4.32 3h43D1 PRO 126 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 3h43D1 PRO 126 HB3 0.01 0.04 0.18 -0.04 2.02 2.21 3h43D1 PRO 126 HG2 0.01 -0.07 0.12 -0.04 2.03 2.05 3h43D1 PRO 126 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 3h43D1 PRO 126 HD2 0.01 0.03 0.29 -0.04 3.68 3.97 3h43D1 PRO 126 HD3 0.01 0.32 0.19 -0.04 3.65 4.13 3h43D1 ASP 127 H 0.01 0.06 -0.35 -0.55 8.40 7.58 3h43D1 ASP 127 HA 0.01 0.12 0.40 -0.75 4.63 4.40 3h43D1 ASP 127 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.64 3h43D1 ASP 127 HB3 0.01 0.03 0.06 -0.04 2.70 2.75 3h43D1 ASP 128 H 0.01 0.60 -0.42 -0.55 8.40 8.04 3h43D1 ASP 128 HA 0.01 0.09 0.57 -0.75 4.63 4.54 3h43D1 ASP 128 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 3h43D1 ASP 128 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 3h43D1 LEU 129 H 0.01 0.54 -0.36 -0.55 8.37 8.01 3h43D1 LEU 129 HA 0.01 0.13 0.85 -0.75 4.35 4.58 3h43D1 LEU 129 HB2 0.01 0.13 0.06 -0.04 1.64 1.80 3h43D1 LEU 129 HB3 0.01 -0.10 -0.09 -0.04 1.64 1.42 3h43D1 LEU 129 HG 0.01 0.00 -0.25 -0.04 1.64 1.37 3h43D1 LEU 129 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.72 3h43D1 LEU 129 HD23 0.01 0.02 -0.21 -0.04 0.89 0.67 3h43D1 ALA 130 H 0.01 0.29 0.17 -0.55 8.40 8.33 3h43D1 ALA 130 HA 0.01 0.08 0.52 -0.75 4.34 4.20 3h43D1 ALA 130 HB3 0.01 0.04 -0.11 -0.04 1.41 1.31 3h43D1 PRO 131 HA 0.01 0.14 0.21 -0.51 4.44 4.29 3h43D1 PRO 131 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 3h43D1 PRO 131 HB3 0.01 0.42 -0.01 -0.04 2.02 2.39 3h43D1 PRO 131 HG2 0.01 0.01 0.13 -0.04 2.03 2.13 3h43D1 PRO 131 HG3 0.01 0.03 0.12 -0.04 2.03 2.14 3h43D1 PRO 131 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 3h43D1 PRO 131 HD3 0.01 0.01 0.10 -0.04 3.65 3.72 3h43D1 GLY 132 H 0.01 0.62 0.34 -0.55 8.43 8.86 3h43D1 GLY 132 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 3h43D1 GLY 132 HA3 0.01 0.15 0.77 -0.51 4.01 4.42 3h43D1 LYS 133 H 0.01 0.53 0.00 -0.55 8.42 8.40 3h43D1 LYS 133 HA 0.00 0.10 0.60 -0.75 4.32 4.27 3h43D1 LYS 133 HB2 0.01 -0.12 0.23 -0.04 1.87 1.94 3h43D1 LYS 133 HB3 0.01 0.09 0.04 -0.04 1.79 1.89 3h43D1 LYS 133 HG2 0.01 0.02 -0.02 -0.04 1.46 1.42 3h43D1 LYS 133 HG3 0.01 0.09 0.11 -0.04 1.46 1.63 3h43D1 LYS 133 HD2 0.00 0.06 0.09 -0.04 1.69 1.81 3h43D1 LYS 133 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3h43D1 LYS 133 HE2 0.00 0.12 0.01 -0.04 2.99 3.09 3h43D1 LYS 133 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 3h43D1 ARG 134 H 0.00 0.20 0.28 -0.55 8.46 8.39 3h43D1 ARG 134 HA 0.01 0.26 0.88 -0.75 4.34 4.73 3h43D1 ARG 134 HB2 0.00 -0.01 0.18 -0.04 1.90 2.04 3h43D1 ARG 134 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 3h43D1 ARG 134 HG2 0.00 0.03 -0.02 -0.04 1.67 1.64 3h43D1 ARG 134 HG3 0.00 0.05 0.01 -0.04 1.67 1.70 3h43D1 ARG 134 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3h43D1 ARG 134 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 3h43D1 VAL 135 H 0.01 0.69 0.37 -0.55 8.24 8.75 3h43D1 VAL 135 HA -0.00 0.13 1.08 -0.75 4.13 4.59 3h43D1 VAL 135 HB 0.01 0.07 0.02 -0.04 2.12 2.17 3h43D1 VAL 135 HG13 0.01 0.00 -0.23 -0.04 0.97 0.71 3h43D1 VAL 135 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.65 3h43D1 CYS 136 H -0.01 0.65 0.24 -0.55 8.50 8.84 3h43D1 CYS 136 HA -0.01 0.23 0.79 -0.75 4.58 4.83 3h43D1 CYS 136 HB2 -0.03 -0.10 0.02 -0.04 2.97 2.82 3h43D1 CYS 136 HB3 -0.03 0.05 -0.12 -0.04 2.97 2.83 3h43D1 LEU 137 H -0.02 0.75 0.26 -0.55 8.37 8.81 3h43D1 LEU 137 HA -0.01 0.31 0.92 -0.75 4.35 4.81 3h43D1 LEU 137 HB2 -0.05 -0.09 -0.07 -0.04 1.64 1.39 3h43D1 LEU 137 HB3 -0.05 0.02 -0.12 -0.04 1.64 1.45 3h43D1 LEU 137 HG -0.01 0.07 -0.33 -0.04 1.64 1.33 3h43D1 LEU 137 HD13 -0.02 -0.03 -0.23 -0.04 0.93 0.61 3h43D1 LEU 137 HD23 -0.00 0.08 -0.37 -0.04 0.89 0.55 3h43D1 ASN 138 H -0.01 0.53 0.10 -0.55 8.53 8.60 3h43D1 ASN 138 HA -0.02 0.22 0.49 -0.75 4.76 4.70 3h43D1 ASN 138 HB2 0.01 0.21 0.10 -0.04 2.88 3.16 3h43D1 ASN 138 HB3 -0.01 -0.25 0.17 -0.04 2.79 2.66 3h43D1 ASN 138 HD21 0.00 0.04 -0.02 -0.04 7.03 7.02 3h43D1 ASN 138 HD22 0.01 0.23 -0.03 -0.04 7.74 7.91 3h43D1 GLN 139 H -0.03 0.35 0.25 -0.55 8.47 8.50 3h43D1 GLN 139 HA -0.05 0.07 0.37 -0.75 4.36 3.99 3h43D1 GLN 139 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 3h43D1 GLN 139 HB3 -0.03 0.15 0.13 -0.04 2.02 2.24 3h43D1 GLN 139 HG2 -0.02 -0.06 0.12 -0.04 2.40 2.40 3h43D1 GLN 139 HG3 -0.02 -0.03 -0.18 -0.04 2.39 2.12 3h43D1 GLN 139 HE21 -0.01 0.01 0.03 -0.04 6.97 6.95 3h43D1 GLN 139 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 3h43D1 GLN 140 H -0.03 0.01 -0.22 -0.55 8.47 7.69 3h43D1 GLN 140 HA -0.03 0.24 0.81 -0.75 4.36 4.62 3h43D1 GLN 140 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 3h43D1 GLN 140 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.98 3h43D1 GLN 140 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.36 3h43D1 GLN 140 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.26 3h43D1 GLN 140 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 3h43D1 GLN 140 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 3h43D1 THR 141 H -0.04 -0.04 -0.04 -0.55 8.28 7.61 3h43D1 THR 141 HA -0.06 0.32 0.97 -0.75 4.39 4.87 3h43D1 THR 141 HB -0.01 0.03 0.12 -0.04 4.32 4.41 3h43D1 THR 141 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 3h43D1 LEU 142 H -0.08 0.36 -0.06 -0.55 8.37 8.04 3h43D1 LEU 142 HA -0.09 0.17 0.22 -0.75 4.35 3.89 3h43D1 LEU 142 HB2 -0.20 0.16 -0.06 -0.04 1.64 1.50 3h43D1 LEU 142 HB3 -0.17 -0.07 0.04 -0.04 1.64 1.39 3h43D1 LEU 142 HG -0.34 0.00 -0.48 -0.04 1.64 0.78 3h43D1 LEU 142 HD13 -1.14 -0.01 -0.16 -0.04 0.93 -0.43 3h43D1 LEU 142 HD23 -0.20 0.06 -0.12 -0.04 0.89 0.59 3h43D1 THR 143 H -0.02 -0.08 -0.42 -0.55 8.28 7.22 3h43D1 THR 143 HA 0.01 0.14 0.52 -0.75 4.39 4.31 3h43D1 THR 143 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 3h43D1 THR 143 HG23 0.04 -0.03 -0.04 -0.04 1.22 1.15 3h43D1 VAL 144 H 0.02 0.48 0.31 -0.55 8.24 8.51 3h43D1 VAL 144 HA 0.01 0.23 0.64 -0.75 4.13 4.25 3h43D1 VAL 144 HB 0.03 -0.11 0.20 -0.04 2.12 2.19 3h43D1 VAL 144 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 3h43D1 VAL 144 HG23 0.02 0.01 -0.10 -0.04 0.95 0.83 3h43D1 VAL 145 H 0.01 0.63 0.36 -0.55 8.24 8.69 3h43D1 VAL 145 HA 0.12 0.08 0.92 -0.75 4.13 4.50 3h43D1 VAL 145 HB -0.08 0.04 0.09 -0.04 2.12 2.13 3h43D1 VAL 145 HG13 0.09 0.03 -0.16 -0.04 0.97 0.89 3h43D1 VAL 145 HG23 -0.04 0.03 -0.20 -0.04 0.95 0.69 3h43D1 ASP 146 H -0.00 0.25 0.22 -0.55 8.40 8.33 3h43D1 ASP 146 HA -0.01 0.15 0.33 -0.75 4.63 4.34 3h43D1 ASP 146 HB2 -0.07 0.22 -0.20 -0.04 2.71 2.62 3h43D1 ASP 146 HB3 -0.04 -0.10 -0.13 -0.04 2.70 2.39 3h43D1 VAL 147 H -0.01 0.27 0.16 -0.55 8.24 8.12 3h43D1 VAL 147 HA -0.00 0.16 1.00 -0.75 4.13 4.54 3h43D1 VAL 147 HB -0.00 -0.03 0.06 -0.04 2.12 2.10 3h43D1 VAL 147 HG13 0.00 0.09 0.01 -0.04 0.97 1.03 3h43D1 VAL 147 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 3h43D1 LEU 148 H -0.00 0.56 0.19 -0.55 8.37 8.57 3h43D1 LEU 148 HA -0.01 0.16 0.76 -0.75 4.35 4.51 3h43D1 LEU 148 HB2 -0.00 0.00 -0.01 -0.04 1.64 1.59 3h43D1 LEU 148 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 3h43D1 LEU 148 HG -0.01 -0.06 -0.31 -0.04 1.64 1.22 3h43D1 LEU 148 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3h43D1 LEU 148 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 3h43D1 PRO 149 HA -0.00 0.18 0.41 -0.51 4.44 4.51 3h43D1 PRO 149 HB2 -0.00 0.02 0.08 -0.04 2.28 2.34 3h43D1 PRO 149 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 3h43D1 PRO 149 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 3h43D1 PRO 149 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 3h43D1 PRO 149 HD2 -0.01 0.07 0.19 -0.04 3.68 3.88 3h43D1 PRO 149 HD3 -0.01 0.17 0.15 -0.04 3.65 3.93