============================================================================= 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 45.243 33.781 1.171 -99.200 -91.000 HIS 47 0.900 64.763 39.311 8.029 -99.200 -91.000 PHE 48 1.000 64.039 34.343 6.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h43E1 LYS 75 HA -0.00 0.01 0.21 -0.75 4.32 3.79 3h43E1 LYS 75 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.84 3h43E1 LYS 75 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 3h43E1 LYS 75 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 3h43E1 LYS 75 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 3h43E1 LYS 75 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 3h43E1 LYS 75 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 3h43E1 LYS 75 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 3h43E1 LYS 75 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 3h43E1 GLU 76 H -0.00 0.22 0.15 -0.55 8.60 8.43 3h43E1 GLU 76 HA -0.00 0.15 0.61 -0.75 4.29 4.30 3h43E1 GLU 76 HB2 -0.00 0.05 0.11 -0.04 2.09 2.20 3h43E1 GLU 76 HB3 -0.00 -0.00 0.17 -0.04 1.99 2.11 3h43E1 GLU 76 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 3h43E1 GLU 76 HG3 -0.00 -0.00 -0.21 -0.04 2.34 2.09 3h43E1 ASN 77 H -0.00 0.18 0.05 -0.55 8.53 8.21 3h43E1 ASN 77 HA -0.00 0.11 0.47 -0.75 4.76 4.59 3h43E1 ASN 77 HB2 -0.00 0.02 0.14 -0.04 2.88 2.99 3h43E1 ASN 77 HB3 -0.00 0.06 -0.06 -0.04 2.79 2.74 3h43E1 ASN 77 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 3h43E1 ASN 77 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 3h43E1 GLU 78 H -0.00 0.15 -0.43 -0.55 8.60 7.78 3h43E1 GLU 78 HA -0.00 0.09 0.44 -0.75 4.29 4.07 3h43E1 GLU 78 HB2 -0.00 0.10 0.02 -0.04 2.09 2.16 3h43E1 GLU 78 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.97 3h43E1 GLU 78 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 3h43E1 GLU 78 HG3 -0.00 0.05 0.00 -0.04 2.34 2.35 3h43E1 ILE 79 H -0.00 0.26 -0.40 -0.55 8.25 7.57 3h43E1 ILE 79 HA -0.00 0.08 0.44 -0.75 4.18 3.95 3h43E1 ILE 79 HB -0.00 0.12 0.15 -0.04 1.89 2.11 3h43E1 ILE 79 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 3h43E1 ILE 79 HG13 -0.00 0.30 0.19 -0.04 1.21 1.65 3h43E1 ILE 79 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3h43E1 ILE 79 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.85 3h43E1 LEU 80 H -0.00 0.30 -0.18 -0.55 8.37 7.94 3h43E1 LEU 80 HA -0.00 0.08 0.45 -0.75 4.35 4.12 3h43E1 LEU 80 HB2 -0.00 0.08 0.16 -0.04 1.64 1.83 3h43E1 LEU 80 HB3 -0.00 -0.00 0.04 -0.04 1.64 1.64 3h43E1 LEU 80 HG -0.00 0.08 0.08 -0.04 1.64 1.76 3h43E1 LEU 80 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 3h43E1 LEU 80 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 3h43E1 ARG 81 H -0.00 0.43 -0.18 -0.55 8.46 8.16 3h43E1 ARG 81 HA -0.00 0.06 0.47 -0.75 4.34 4.12 3h43E1 ARG 81 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 3h43E1 ARG 81 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.75 3h43E1 ARG 81 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.63 3h43E1 ARG 81 HG3 -0.00 0.18 0.09 -0.04 1.67 1.89 3h43E1 ARG 81 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.04 3h43E1 ARG 81 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.15 3h43E1 ARG 82 H -0.00 0.52 -0.16 -0.55 8.46 8.26 3h43E1 ARG 82 HA -0.00 0.03 0.45 -0.75 4.34 4.06 3h43E1 ARG 82 HB2 -0.00 0.09 0.16 -0.04 1.90 2.11 3h43E1 ARG 82 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.74 3h43E1 ARG 82 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.62 3h43E1 ARG 82 HG3 -0.00 0.10 0.11 -0.04 1.67 1.84 3h43E1 ARG 82 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.14 3h43E1 ARG 82 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 3h43E1 GLU 83 H -0.00 0.35 -0.31 -0.55 8.60 8.09 3h43E1 GLU 83 HA -0.00 0.01 0.41 -0.75 4.29 3.96 3h43E1 GLU 83 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 3h43E1 GLU 83 HB3 -0.00 0.10 0.16 -0.04 1.99 2.21 3h43E1 GLU 83 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.23 3h43E1 GLU 83 HG3 -0.00 0.04 -0.19 -0.04 2.34 2.15 3h43E1 LEU 84 H -0.00 0.41 -0.14 -0.55 8.37 8.09 3h43E1 LEU 84 HA -0.00 0.03 0.42 -0.75 4.35 4.04 3h43E1 LEU 84 HB2 -0.00 0.04 0.15 -0.04 1.64 1.79 3h43E1 LEU 84 HB3 -0.00 0.03 0.14 -0.04 1.64 1.77 3h43E1 LEU 84 HG -0.00 0.04 -0.06 -0.04 1.64 1.57 3h43E1 LEU 84 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 3h43E1 LEU 84 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 3h43E1 ASP 85 H -0.00 0.54 -0.16 -0.55 8.40 8.23 3h43E1 ASP 85 HA -0.00 -0.04 0.32 -0.75 4.63 4.16 3h43E1 ASP 85 HB2 -0.01 0.08 0.15 -0.04 2.71 2.90 3h43E1 ASP 85 HB3 -0.01 -0.08 -0.03 -0.04 2.70 2.55 3h43E1 ARG 86 H -0.00 0.49 -0.22 -0.55 8.46 8.17 3h43E1 ARG 86 HA -0.01 -0.05 0.23 -0.75 4.34 3.77 3h43E1 ARG 86 HB2 -0.00 0.13 0.17 -0.04 1.90 2.16 3h43E1 ARG 86 HB3 -0.00 -0.09 0.13 -0.04 1.80 1.80 3h43E1 ARG 86 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.56 3h43E1 ARG 86 HG3 -0.01 0.29 0.08 -0.04 1.67 1.99 3h43E1 ARG 86 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 3h43E1 ARG 86 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 3h43E1 ARG 88 HA -0.00 -0.14 0.28 -0.75 4.34 3.72 3h43E1 ARG 88 HB2 -0.00 0.11 0.08 -0.04 1.90 2.04 3h43E1 ARG 88 HB3 -0.00 -0.14 0.08 -0.04 1.80 1.70 3h43E1 ARG 88 HG2 -0.00 -0.10 0.08 -0.04 1.67 1.61 3h43E1 ARG 88 HG3 -0.00 0.09 0.13 -0.04 1.67 1.85 3h43E1 ARG 88 HD2 -0.00 0.04 -0.07 -0.04 3.22 3.15 3h43E1 ARG 88 HD3 -0.00 -0.07 -0.00 -0.04 3.22 3.11 3h43E1 VAL 89 H -0.00 0.42 -0.51 -0.55 8.24 7.60 3h43E1 VAL 89 HA -0.00 -0.03 0.51 -0.75 4.13 3.85 3h43E1 VAL 89 HB -0.00 -0.06 0.06 -0.04 2.12 2.07 3h43E1 VAL 89 HG13 -0.01 0.04 -0.01 -0.04 0.97 0.94 3h43E1 VAL 89 HG23 -0.00 0.09 0.07 -0.04 0.95 1.07 3h43E1 PRO 90 HA -0.00 0.11 0.50 -0.51 4.44 4.54 3h43E1 PRO 90 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 3h43E1 PRO 90 HB3 -0.00 -0.01 0.15 -0.04 2.02 2.12 3h43E1 PRO 90 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 3h43E1 PRO 90 HG3 0.00 -0.05 0.11 -0.04 2.03 2.05 3h43E1 PRO 90 HD2 -0.00 0.02 0.25 -0.04 3.68 3.91 3h43E1 PRO 90 HD3 -0.00 0.16 0.25 -0.04 3.65 4.03 3h43E1 PRO 91 HA -0.00 0.12 0.55 -0.51 4.44 4.60 3h43E1 PRO 91 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 3h43E1 PRO 91 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 3h43E1 PRO 91 HG2 -0.01 -0.05 -0.00 -0.04 2.03 1.93 3h43E1 PRO 91 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 3h43E1 PRO 91 HD2 -0.00 0.01 0.24 -0.04 3.68 3.89 3h43E1 PRO 91 HD3 -0.00 0.24 0.18 -0.04 3.65 4.03 3h43E1 LEU 92 H -0.00 0.19 0.16 -0.55 8.37 8.17 3h43E1 LEU 92 HA -0.01 0.18 0.94 -0.75 4.35 4.71 3h43E1 LEU 92 HB2 0.00 -0.03 -0.00 -0.04 1.64 1.57 3h43E1 LEU 92 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.50 3h43E1 LEU 92 HG 0.00 0.06 -0.20 -0.04 1.64 1.47 3h43E1 LEU 92 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.75 3h43E1 LEU 92 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66 3h43E1 ILE 93 H -0.02 0.50 0.19 -0.55 8.25 8.36 3h43E1 ILE 93 HA -0.01 0.10 0.67 -0.75 4.18 4.19 3h43E1 ILE 93 HB -0.05 -0.01 0.04 -0.04 1.89 1.83 3h43E1 ILE 93 HG12 -0.02 0.02 -0.03 -0.04 1.49 1.41 3h43E1 ILE 93 HG13 -0.03 -0.02 -0.08 -0.04 1.21 1.05 3h43E1 ILE 93 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.73 3h43E1 ILE 93 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.74 3h43E1 VAL 94 H -0.00 0.15 0.23 -0.55 8.24 8.07 3h43E1 VAL 94 HA -0.00 0.35 1.02 -0.75 4.13 4.75 3h43E1 VAL 94 HB 0.00 -0.05 0.17 -0.04 2.12 2.20 3h43E1 VAL 94 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 3h43E1 VAL 94 HG23 0.00 0.02 -0.04 -0.04 0.95 0.88 3h43E1 GLY 95 H 0.00 0.59 0.35 -0.55 8.43 8.83 3h43E1 GLY 95 HA2 0.02 0.16 0.77 -0.51 4.01 4.45 3h43E1 GLY 95 HA3 0.02 -0.04 0.21 -0.51 4.01 3.69 3h43E1 THR 96 H 0.03 0.52 0.21 -0.55 8.28 8.49 3h43E1 THR 96 HA 0.01 0.29 1.05 -0.75 4.39 4.98 3h43E1 THR 96 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 3h43E1 THR 96 HG23 0.01 0.08 -0.14 -0.04 1.22 1.12 3h43E1 VAL 97 H 0.01 0.83 0.20 -0.55 8.24 8.73 3h43E1 VAL 97 HA 0.01 0.05 0.52 -0.75 4.13 3.96 3h43E1 VAL 97 HB 0.01 0.08 0.08 -0.04 2.12 2.24 3h43E1 VAL 97 HG13 0.01 -0.02 -0.52 -0.04 0.97 0.40 3h43E1 VAL 97 HG23 0.00 0.02 -0.12 -0.04 0.95 0.80 3h43E1 VAL 98 H 0.02 0.76 0.44 -0.55 8.24 8.90 3h43E1 VAL 98 HA 0.01 0.11 0.75 -0.75 4.13 4.25 3h43E1 VAL 98 HB 0.02 0.00 0.03 -0.04 2.12 2.13 3h43E1 VAL 98 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.82 3h43E1 VAL 98 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 3h43E1 ASP 99 H 0.01 0.29 0.28 -0.55 8.40 8.43 3h43E1 ASP 99 HA 0.00 0.08 0.41 -0.75 4.63 4.37 3h43E1 ASP 99 HB2 0.00 0.19 -0.20 -0.04 2.71 2.66 3h43E1 ASP 99 HB3 0.00 -0.08 -0.10 -0.04 2.70 2.48 3h43E1 LYS 100 H 0.00 0.19 0.15 -0.55 8.42 8.21 3h43E1 LYS 100 HA 0.00 0.06 0.77 -0.75 4.32 4.40 3h43E1 LYS 100 HB2 0.00 -0.02 0.18 -0.04 1.87 1.99 3h43E1 LYS 100 HB3 -0.00 0.07 0.02 -0.04 1.79 1.84 3h43E1 LYS 100 HG2 -0.00 0.01 0.06 -0.04 1.46 1.49 3h43E1 LYS 100 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.35 3h43E1 LYS 100 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 3h43E1 LYS 100 HD3 -0.00 0.08 0.08 -0.04 1.68 1.80 3h43E1 LYS 100 HE2 -0.00 0.33 0.15 -0.04 2.99 3.43 3h43E1 LYS 100 HE3 0.00 -0.15 0.07 -0.04 2.99 2.87 3h43E1 VAL 101 H 0.00 0.47 0.27 -0.55 8.24 8.43 3h43E1 VAL 101 HA 0.00 0.22 0.92 -0.75 4.13 4.51 3h43E1 VAL 101 HB 0.01 -0.06 -0.14 -0.04 2.12 1.89 3h43E1 VAL 101 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 3h43E1 VAL 101 HG23 0.00 0.01 -0.18 -0.04 0.95 0.75 3h43E1 GLY 102 H 0.00 0.30 0.23 -0.55 8.43 8.42 3h43E1 GLY 102 HA2 0.00 0.24 0.69 -0.51 4.01 4.43 3h43E1 GLY 102 HA3 -0.00 -0.04 0.33 -0.51 4.01 3.79 3h43E1 GLU 103 H -0.00 0.14 0.15 -0.55 8.60 8.34 3h43E1 GLU 103 HA -0.00 0.14 0.47 -0.75 4.29 4.14 3h43E1 GLU 103 HB2 -0.00 -0.06 0.15 -0.04 2.09 2.14 3h43E1 GLU 103 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 3h43E1 GLU 103 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 3h43E1 GLU 103 HG3 -0.00 -0.04 0.10 -0.04 2.34 2.36 3h43E1 ARG 104 H -0.00 0.02 -0.10 -0.55 8.46 7.82 3h43E1 ARG 104 HA -0.01 0.31 0.89 -0.75 4.34 4.77 3h43E1 ARG 104 HB2 -0.01 -0.06 0.14 -0.04 1.90 1.94 3h43E1 ARG 104 HB3 -0.02 0.09 0.25 -0.04 1.80 2.08 3h43E1 ARG 104 HG2 -0.01 0.17 -0.22 -0.04 1.67 1.57 3h43E1 ARG 104 HG3 -0.00 -0.11 -0.16 -0.04 1.67 1.35 3h43E1 ARG 104 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3h43E1 ARG 104 HD3 -0.00 -0.05 0.03 -0.04 3.22 3.15 3h43E1 LYS 105 H -0.01 0.26 -0.28 -0.55 8.42 7.83 3h43E1 LYS 105 HA -0.00 0.41 0.96 -0.75 4.32 4.93 3h43E1 LYS 105 HB2 0.00 -0.17 0.00 -0.04 1.87 1.66 3h43E1 LYS 105 HB3 0.01 0.09 -0.02 -0.04 1.79 1.83 3h43E1 LYS 105 HG2 -0.00 -0.22 -0.27 -0.04 1.46 0.93 3h43E1 LYS 105 HG3 0.00 0.04 -0.11 -0.04 1.46 1.35 3h43E1 LYS 105 HD2 0.00 0.04 -0.14 -0.04 1.69 1.56 3h43E1 LYS 105 HD3 -0.01 0.29 -0.01 -0.04 1.68 1.91 3h43E1 LYS 105 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 3h43E1 LYS 105 HE3 -0.00 -0.08 -0.09 -0.04 2.99 2.77 3h43E1 VAL 106 H 0.00 0.63 0.29 -0.55 8.24 8.62 3h43E1 VAL 106 HA 0.01 0.08 0.90 -0.75 4.13 4.36 3h43E1 VAL 106 HB 0.01 0.03 -0.12 -0.04 2.12 2.00 3h43E1 VAL 106 HG13 -0.00 -0.03 -0.27 -0.04 0.97 0.62 3h43E1 VAL 106 HG23 -0.00 0.00 -0.24 -0.04 0.95 0.67 3h43E1 VAL 107 H 0.01 0.73 0.35 -0.55 8.24 8.79 3h43E1 VAL 107 HA 0.05 0.35 0.99 -0.75 4.13 4.77 3h43E1 VAL 107 HB 0.01 -0.10 0.21 -0.04 2.12 2.20 3h43E1 VAL 107 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 3h43E1 VAL 107 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 3h43E1 VAL 108 H 0.09 0.65 0.38 -0.55 8.24 8.80 3h43E1 VAL 108 HA 0.04 0.19 1.04 -0.75 4.13 4.64 3h43E1 VAL 108 HB 0.04 -0.01 -0.23 -0.04 2.12 1.87 3h43E1 VAL 108 HG13 0.02 -0.00 -0.39 -0.04 0.97 0.55 3h43E1 VAL 108 HG23 0.07 0.02 -0.08 -0.04 0.95 0.92 3h43E1 LYS 109 H 0.04 0.78 0.27 -0.55 8.42 8.96 3h43E1 LYS 109 HA 0.07 0.11 0.91 -0.75 4.32 4.66 3h43E1 LYS 109 HB2 0.02 -0.05 0.05 -0.04 1.87 1.85 3h43E1 LYS 109 HB3 0.03 -0.04 0.19 -0.04 1.79 1.92 3h43E1 LYS 109 HG2 0.04 0.17 -0.19 -0.04 1.46 1.44 3h43E1 LYS 109 HG3 0.02 0.01 -0.06 -0.04 1.46 1.39 3h43E1 LYS 109 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 3h43E1 LYS 109 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 3h43E1 LYS 109 HE2 0.01 0.08 -0.01 -0.04 2.99 3.03 3h43E1 LYS 109 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3h43E1 SER 110 H 0.19 0.47 0.18 -0.55 8.46 8.76 3h43E1 SER 110 HA 0.06 0.03 0.50 -0.75 4.49 4.33 3h43E1 SER 110 HB2 0.13 0.04 -0.01 -0.04 3.95 4.08 3h43E1 SER 110 HB3 0.29 0.16 0.01 -0.04 3.93 4.36 3h43E1 SER 111 H 0.03 0.35 0.29 -0.55 8.46 8.58 3h43E1 SER 111 HA 0.03 0.12 0.54 -0.75 4.49 4.43 3h43E1 SER 111 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 3h43E1 SER 111 HB3 0.02 0.05 0.17 -0.04 3.93 4.13 3h43E1 THR 112 H 0.06 -0.02 -0.27 -0.55 8.28 7.50 3h43E1 THR 112 HA 0.04 0.09 0.42 -0.75 4.39 4.18 3h43E1 THR 112 HB 0.07 0.02 0.08 -0.04 4.32 4.45 3h43E1 THR 112 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 3h43E1 GLY 113 H 0.07 0.32 -0.78 -0.55 8.43 7.50 3h43E1 GLY 113 HA2 0.03 -0.00 0.23 -0.51 4.01 3.76 3h43E1 GLY 113 HA3 0.04 0.15 0.86 -0.51 4.01 4.55 3h43E1 PRO 114 HA -0.08 0.10 0.55 -0.51 4.44 4.50 3h43E1 PRO 114 HB2 -0.50 0.12 0.08 -0.04 2.28 1.94 3h43E1 PRO 114 HB3 -0.16 0.00 0.09 -0.04 2.02 1.92 3h43E1 PRO 114 HG2 0.03 -0.01 -0.12 -0.04 2.03 1.89 3h43E1 PRO 114 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.98 3h43E1 PRO 114 HD2 0.15 0.04 -0.39 -0.04 3.68 3.43 3h43E1 PRO 114 HD3 0.03 0.16 0.02 -0.04 3.65 3.82 3h43E1 SER 115 H -0.20 0.13 0.22 -0.55 8.46 8.06 3h43E1 SER 115 HA 0.06 0.22 1.06 -0.75 4.49 5.07 3h43E1 SER 115 HB2 -0.08 -0.04 0.11 -0.04 3.95 3.90 3h43E1 SER 115 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.87 3h43E1 PHE 116 H 0.23 0.60 0.37 -0.55 8.34 8.99 3h43E1 PHE 116 HA -0.00 0.17 0.88 -0.75 4.62 4.91 3h43E1 PHE 116 HB2 -0.00 -0.02 -0.07 -0.04 3.15 3.01 3h43E1 PHE 116 HB3 -0.00 0.09 -0.04 -0.04 3.06 3.06 3h43E1 PHE 116 HD2 -0.00 0.00 -0.14 -0.04 7.28 7.10 3h43E1 PHE 116 HE2 -0.00 -0.00 -0.13 -0.04 7.38 7.21 3h43E1 PHE 116 HZ -0.00 0.00 -0.09 -0.04 7.32 7.18 3h43E1 LEU 117 H 0.13 0.21 0.17 -0.55 8.37 8.34 3h43E1 LEU 117 HA 0.06 0.17 0.80 -0.75 4.35 4.62 3h43E1 LEU 117 HB2 0.03 -0.02 0.03 -0.04 1.64 1.65 3h43E1 LEU 117 HB3 0.05 -0.01 0.15 -0.04 1.64 1.79 3h43E1 LEU 117 HG 0.03 0.03 -0.21 -0.04 1.64 1.44 3h43E1 LEU 117 HD13 0.02 0.02 -0.16 -0.04 0.93 0.77 3h43E1 LEU 117 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3h43E1 VAL 118 H 0.03 0.66 0.36 -0.55 8.24 8.74 3h43E1 VAL 118 HA 0.02 0.18 0.95 -0.75 4.13 4.53 3h43E1 VAL 118 HB -0.03 -0.00 -0.02 -0.04 2.12 2.03 3h43E1 VAL 118 HG13 0.01 0.01 -0.35 -0.04 0.97 0.59 3h43E1 VAL 118 HG23 -0.00 0.05 -0.09 -0.04 0.95 0.87 3h43E1 ASN 119 H -0.02 0.12 0.14 -0.55 8.53 8.23 3h43E1 ASN 119 HA -0.02 0.25 0.75 -0.75 4.76 4.99 3h43E1 ASN 119 HB2 -0.03 -0.08 0.06 -0.04 2.88 2.79 3h43E1 ASN 119 HB3 -0.03 0.06 0.02 -0.04 2.79 2.80 3h43E1 ASN 119 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 3h43E1 ASN 119 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 3h43E1 VAL 120 H -0.04 0.42 0.24 -0.55 8.24 8.31 3h43E1 VAL 120 HA -0.08 0.07 0.83 -0.75 4.13 4.20 3h43E1 VAL 120 HB -0.05 -0.04 0.11 -0.04 2.12 2.10 3h43E1 VAL 120 HG13 -0.08 0.06 -0.16 -0.04 0.97 0.75 3h43E1 VAL 120 HG23 -0.03 0.01 -0.35 -0.04 0.95 0.54 3h43E1 SER 121 H -0.22 0.66 0.15 -0.55 8.46 8.50 3h43E1 SER 121 HA -0.20 -0.00 0.38 -0.75 4.49 3.92 3h43E1 SER 121 HB2 -1.00 -0.08 0.09 -0.04 3.95 2.91 3h43E1 SER 121 HB3 -0.46 0.05 0.03 -0.04 3.93 3.51 3h43E1 HIS 122 H -0.00 0.09 0.19 -0.55 8.41 8.14 3h43E1 HIS 122 HA -0.08 0.16 0.41 -0.75 4.63 4.37 3h43E1 HIS 122 HB2 0.00 0.03 0.11 -0.04 3.26 3.36 3h43E1 HIS 122 HB3 -0.03 -0.00 0.16 -0.04 3.20 3.29 3h43E1 HIS 122 HD2 0.10 0.02 -0.13 -0.04 6.97 6.91 3h43E1 HIS 122 HE1 0.19 0.01 0.02 -0.04 7.75 7.92 3h43E1 PHE 123 H -1.05 0.00 -0.30 -0.55 8.34 6.43 3h43E1 PHE 123 HA -0.12 0.18 0.57 -0.75 4.62 4.50 3h43E1 PHE 123 HB2 -0.13 0.03 0.12 -0.04 3.15 3.12 3h43E1 PHE 123 HB3 -0.30 -0.03 0.03 -0.04 3.06 2.72 3h43E1 PHE 123 HD2 -0.41 0.00 -0.12 -0.04 7.28 6.71 3h43E1 PHE 123 HE2 -0.08 0.14 0.03 -0.04 7.38 7.43 3h43E1 PHE 123 HZ -0.06 -0.01 0.00 -0.04 7.32 7.21 3h43E1 VAL 124 H -0.27 0.51 -0.52 -0.55 8.24 7.41 3h43E1 VAL 124 HA 0.02 0.12 0.76 -0.75 4.13 4.28 3h43E1 VAL 124 HB -0.16 0.12 -0.08 -0.04 2.12 1.96 3h43E1 VAL 124 HG13 -0.03 -0.03 -0.46 -0.04 0.97 0.41 3h43E1 VAL 124 HG23 -0.13 -0.04 -0.39 -0.04 0.95 0.35 3h43E1 ASN 125 H 0.01 0.14 0.04 -0.55 8.53 8.17 3h43E1 ASN 125 HA 0.00 0.22 0.57 -0.75 4.76 4.80 3h43E1 ASN 125 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 3h43E1 ASN 125 HB3 0.01 -0.04 0.17 -0.04 2.79 2.88 3h43E1 ASN 125 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 3h43E1 ASN 125 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 3h43E1 PRO 126 HA -0.01 0.04 0.33 -0.51 4.44 4.28 3h43E1 PRO 126 HB2 -0.01 0.07 0.10 -0.04 2.28 2.41 3h43E1 PRO 126 HB3 -0.02 0.03 0.17 -0.04 2.02 2.17 3h43E1 PRO 126 HG2 -0.00 -0.05 0.10 -0.04 2.03 2.03 3h43E1 PRO 126 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 3h43E1 PRO 126 HD2 -0.00 0.02 0.30 -0.04 3.68 3.95 3h43E1 PRO 126 HD3 -0.02 0.37 0.25 -0.04 3.65 4.21 3h43E1 ASP 127 H -0.00 0.04 -0.52 -0.55 8.40 7.38 3h43E1 ASP 127 HA 0.00 0.11 0.37 -0.75 4.63 4.36 3h43E1 ASP 127 HB2 0.00 -0.04 -0.02 -0.04 2.71 2.61 3h43E1 ASP 127 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 3h43E1 ASP 128 H -0.00 0.68 -0.27 -0.55 8.40 8.26 3h43E1 ASP 128 HA 0.00 0.10 0.57 -0.75 4.63 4.55 3h43E1 ASP 128 HB2 0.00 0.05 0.01 -0.04 2.71 2.73 3h43E1 ASP 128 HB3 0.00 -0.01 0.10 -0.04 2.70 2.76 3h43E1 LEU 129 H -0.00 0.46 -0.53 -0.55 8.37 7.75 3h43E1 LEU 129 HA -0.00 0.08 0.72 -0.75 4.35 4.39 3h43E1 LEU 129 HB2 -0.01 0.25 0.18 -0.04 1.64 2.03 3h43E1 LEU 129 HB3 -0.00 -0.09 -0.10 -0.04 1.64 1.40 3h43E1 LEU 129 HG -0.01 -0.03 -0.20 -0.04 1.64 1.36 3h43E1 LEU 129 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 3h43E1 LEU 129 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 3h43E1 ALA 130 H 0.00 0.24 0.15 -0.55 8.40 8.25 3h43E1 ALA 130 HA 0.00 0.19 0.85 -0.75 4.34 4.63 3h43E1 ALA 130 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 3h43E1 PRO 131 HA 0.01 0.08 0.18 -0.51 4.44 4.20 3h43E1 PRO 131 HB2 0.00 0.01 0.06 -0.04 2.28 2.30 3h43E1 PRO 131 HB3 0.00 0.30 0.13 -0.04 2.02 2.41 3h43E1 PRO 131 HG2 0.00 0.00 0.13 -0.04 2.03 2.12 3h43E1 PRO 131 HG3 0.00 0.02 0.12 -0.04 2.03 2.13 3h43E1 PRO 131 HD2 0.00 0.09 0.23 -0.04 3.68 3.97 3h43E1 PRO 131 HD3 0.00 0.07 0.14 -0.04 3.65 3.82 3h43E1 GLY 132 H 0.01 0.70 0.32 -0.55 8.43 8.92 3h43E1 GLY 132 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 3h43E1 GLY 132 HA3 0.00 0.13 0.79 -0.51 4.01 4.43 3h43E1 LYS 133 H 0.00 0.60 -0.14 -0.55 8.42 8.33 3h43E1 LYS 133 HA 0.00 0.04 0.49 -0.75 4.32 4.09 3h43E1 LYS 133 HB2 0.00 0.13 0.24 -0.04 1.87 2.20 3h43E1 LYS 133 HB3 0.00 -0.12 0.06 -0.04 1.79 1.69 3h43E1 LYS 133 HG2 0.00 0.14 0.13 -0.04 1.46 1.69 3h43E1 LYS 133 HG3 0.00 0.09 0.14 -0.04 1.46 1.65 3h43E1 LYS 133 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 3h43E1 LYS 133 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 3h43E1 LYS 133 HE2 0.00 0.10 0.09 -0.04 2.99 3.14 3h43E1 LYS 133 HE3 0.00 -0.09 0.04 -0.04 2.99 2.90 3h43E1 ARG 134 H 0.00 0.16 0.27 -0.55 8.46 8.34 3h43E1 ARG 134 HA 0.01 0.24 1.02 -0.75 4.34 4.85 3h43E1 ARG 134 HB2 0.00 -0.03 0.18 -0.04 1.90 2.01 3h43E1 ARG 134 HB3 0.00 -0.00 0.07 -0.04 1.80 1.83 3h43E1 ARG 134 HG2 0.01 0.06 0.01 -0.04 1.67 1.70 3h43E1 ARG 134 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 3h43E1 ARG 134 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 3h43E1 ARG 134 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 3h43E1 VAL 135 H 0.00 0.56 0.32 -0.55 8.24 8.57 3h43E1 VAL 135 HA 0.00 0.11 1.08 -0.75 4.13 4.57 3h43E1 VAL 135 HB -0.01 0.04 0.04 -0.04 2.12 2.15 3h43E1 VAL 135 HG13 -0.00 -0.00 -0.24 -0.04 0.97 0.68 3h43E1 VAL 135 HG23 -0.00 -0.02 -0.27 -0.04 0.95 0.62 3h43E1 CYS 136 H 0.00 0.63 0.30 -0.55 8.50 8.88 3h43E1 CYS 136 HA -0.00 0.29 0.86 -0.75 4.58 4.98 3h43E1 CYS 136 HB2 0.01 -0.11 0.03 -0.04 2.97 2.86 3h43E1 CYS 136 HB3 0.01 0.03 -0.12 -0.04 2.97 2.84 3h43E1 LEU 137 H -0.02 0.83 0.25 -0.55 8.37 8.89 3h43E1 LEU 137 HA -0.03 0.26 0.76 -0.75 4.35 4.59 3h43E1 LEU 137 HB2 -0.06 -0.08 -0.06 -0.04 1.64 1.41 3h43E1 LEU 137 HB3 -0.08 0.03 -0.16 -0.04 1.64 1.38 3h43E1 LEU 137 HG -0.03 0.04 -0.37 -0.04 1.64 1.24 3h43E1 LEU 137 HD13 -0.05 -0.02 -0.24 -0.04 0.93 0.57 3h43E1 LEU 137 HD23 -0.03 0.08 -0.36 -0.04 0.89 0.54 3h43E1 ASN 138 H -0.03 0.54 0.08 -0.55 8.53 8.57 3h43E1 ASN 138 HA -0.01 0.15 0.48 -0.75 4.76 4.62 3h43E1 ASN 138 HB2 0.00 0.12 0.09 -0.04 2.88 3.06 3h43E1 ASN 138 HB3 -0.03 -0.21 0.12 -0.04 2.79 2.63 3h43E1 ASN 138 HD21 0.01 0.04 0.05 -0.04 7.03 7.09 3h43E1 ASN 138 HD22 0.02 0.10 0.04 -0.04 7.74 7.86 3h43E1 GLN 139 H -0.02 0.25 0.21 -0.55 8.47 8.36 3h43E1 GLN 139 HA -0.05 0.10 0.34 -0.75 4.36 4.00 3h43E1 GLN 139 HB2 -0.01 0.03 0.20 -0.04 2.15 2.33 3h43E1 GLN 139 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.94 3h43E1 GLN 139 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.34 3h43E1 GLN 139 HG3 -0.02 0.08 0.02 -0.04 2.39 2.43 3h43E1 GLN 139 HE21 -0.01 0.01 0.00 -0.04 6.97 6.94 3h43E1 GLN 139 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 3h43E1 GLN 140 H -0.02 0.01 -0.09 -0.55 8.47 7.82 3h43E1 GLN 140 HA -0.03 0.21 0.62 -0.75 4.36 4.41 3h43E1 GLN 140 HB2 -0.01 -0.09 0.10 -0.04 2.15 2.10 3h43E1 GLN 140 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 3h43E1 GLN 140 HG2 -0.01 0.07 -0.00 -0.04 2.40 2.41 3h43E1 GLN 140 HG3 -0.01 -0.09 0.05 -0.04 2.39 2.29 3h43E1 GLN 140 HE21 0.00 0.03 0.02 -0.04 6.97 6.99 3h43E1 GLN 140 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.66 3h43E1 THR 141 H -0.03 -0.02 -0.03 -0.55 8.28 7.64 3h43E1 THR 141 HA -0.04 0.27 0.71 -0.75 4.39 4.58 3h43E1 THR 141 HB -0.02 0.04 0.10 -0.04 4.32 4.40 3h43E1 THR 141 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 3h43E1 LEU 142 H -0.08 0.30 -0.30 -0.55 8.37 7.75 3h43E1 LEU 142 HA -0.12 0.18 0.17 -0.75 4.35 3.84 3h43E1 LEU 142 HB2 -0.20 0.22 -0.10 -0.04 1.64 1.52 3h43E1 LEU 142 HB3 -0.25 -0.08 0.05 -0.04 1.64 1.33 3h43E1 LEU 142 HG -0.28 0.06 -0.41 -0.04 1.64 0.97 3h43E1 LEU 142 HD13 -1.14 -0.02 -0.12 -0.04 0.93 -0.39 3h43E1 LEU 142 HD23 -0.23 0.04 -0.10 -0.04 0.89 0.56 3h43E1 THR 143 H -0.05 -0.13 -0.54 -0.55 8.28 7.01 3h43E1 THR 143 HA -0.05 0.17 0.42 -0.75 4.39 4.18 3h43E1 THR 143 HB -0.04 -0.11 -0.01 -0.04 4.32 4.12 3h43E1 THR 143 HG23 -0.09 0.02 -0.36 -0.04 1.22 0.76 3h43E1 VAL 144 H -0.06 0.62 0.28 -0.55 8.24 8.53 3h43E1 VAL 144 HA -0.04 0.20 0.58 -0.75 4.13 4.12 3h43E1 VAL 144 HB -0.06 -0.08 0.22 -0.04 2.12 2.15 3h43E1 VAL 144 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.68 3h43E1 VAL 144 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.83 3h43E1 VAL 145 H -0.02 0.63 0.36 -0.55 8.24 8.67 3h43E1 VAL 145 HA -0.16 0.11 0.93 -0.75 4.13 4.26 3h43E1 VAL 145 HB 0.26 -0.01 0.08 -0.04 2.12 2.41 3h43E1 VAL 145 HG13 0.00 0.02 -0.18 -0.04 0.97 0.77 3h43E1 VAL 145 HG23 0.05 0.03 -0.21 -0.04 0.95 0.78 3h43E1 ASP 146 H 0.00 0.26 0.15 -0.55 8.40 8.27 3h43E1 ASP 146 HA 0.05 0.10 0.38 -0.75 4.63 4.42 3h43E1 ASP 146 HB2 0.06 0.02 -0.43 -0.04 2.71 2.31 3h43E1 ASP 146 HB3 0.03 -0.06 -0.15 -0.04 2.70 2.47 3h43E1 VAL 147 H 0.02 0.25 0.07 -0.55 8.24 8.02 3h43E1 VAL 147 HA 0.00 0.17 1.03 -0.75 4.13 4.58 3h43E1 VAL 147 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 3h43E1 VAL 147 HG13 0.00 0.11 -0.08 -0.04 0.97 0.96 3h43E1 VAL 147 HG23 -0.00 -0.03 -0.26 -0.04 0.95 0.62 3h43E1 LEU 148 H 0.01 0.37 0.13 -0.55 8.37 8.32 3h43E1 LEU 148 HA 0.01 0.02 0.39 -0.75 4.35 4.02 3h43E1 LEU 148 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 3h43E1 LEU 148 HB3 0.00 0.09 -0.01 -0.04 1.64 1.68 3h43E1 LEU 148 HG 0.01 -0.08 -0.20 -0.04 1.64 1.32 3h43E1 LEU 148 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.81 3h43E1 LEU 148 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 3h43E1 PRO 149 HA 0.00 0.19 0.42 -0.51 4.44 4.55 3h43E1 PRO 149 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 3h43E1 PRO 149 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 3h43E1 PRO 149 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 3h43E1 PRO 149 HG3 0.00 0.03 0.08 -0.04 2.03 2.09 3h43E1 PRO 149 HD2 0.00 0.05 0.17 -0.04 3.68 3.87 3h43E1 PRO 149 HD3 0.01 0.16 0.19 -0.04 3.65 3.97