============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 25 0.900 21.394 24.335 40.502 -99.200 -91.000 PHE 60 1.000 2.784 15.065 39.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6aB1 LEU 74 HA 0.00 0.00 0.19 -0.75 4.35 3.79 1o6aB1 LEU 74 HB2 0.00 -0.03 0.03 -0.04 1.64 1.60 1o6aB1 LEU 74 HB3 0.00 0.03 -0.06 -0.04 1.64 1.58 1o6aB1 LEU 74 HG 0.00 0.00 0.01 -0.04 1.64 1.61 1o6aB1 LEU 74 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1o6aB1 LEU 74 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1o6aB1 LEU 75 H 0.00 0.22 0.09 -0.55 8.37 8.13 1o6aB1 LEU 75 HA 0.00 0.09 0.25 -0.75 4.35 3.94 1o6aB1 LEU 75 HB2 0.00 -0.00 0.09 -0.04 1.64 1.68 1o6aB1 LEU 75 HB3 0.00 0.01 0.07 -0.04 1.64 1.67 1o6aB1 LEU 75 HG 0.00 0.00 0.06 -0.04 1.64 1.66 1o6aB1 LEU 75 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1o6aB1 LEU 75 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1o6aB1 ASP 76 H 0.00 0.08 -0.42 -0.55 8.40 7.52 1o6aB1 ASP 76 HA 0.00 0.16 0.60 -0.75 4.63 4.63 1o6aB1 ASP 76 HB2 0.00 -0.05 0.00 -0.04 2.71 2.62 1o6aB1 ASP 76 HB3 0.00 0.02 -0.07 -0.04 2.70 2.61 1o6aB1 ILE 77 H 0.00 0.33 -0.28 -0.55 8.25 7.75 1o6aB1 ILE 77 HA 0.00 0.04 0.46 -0.75 4.18 3.93 1o6aB1 ILE 77 HB 0.00 0.08 0.08 -0.04 1.89 2.01 1o6aB1 ILE 77 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 1o6aB1 ILE 77 HG13 0.00 0.01 0.06 -0.04 1.21 1.23 1o6aB1 ILE 77 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1o6aB1 ILE 77 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1o6aB1 PRO 78 HA 0.00 0.05 0.61 -0.51 4.44 4.59 1o6aB1 PRO 78 HB2 0.00 -0.04 0.03 -0.04 2.28 2.23 1o6aB1 PRO 78 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 1o6aB1 PRO 78 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 1o6aB1 PRO 78 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1o6aB1 PRO 78 HD2 0.00 0.04 0.23 -0.04 3.68 3.90 1o6aB1 PRO 78 HD3 0.00 0.18 0.29 -0.04 3.65 4.08 1o6aB1 LEU 79 H 0.00 0.20 0.20 -0.55 8.37 8.23 1o6aB1 LEU 79 HA 0.00 0.16 0.82 -0.75 4.35 4.58 1o6aB1 LEU 79 HB2 0.00 -0.03 0.01 -0.04 1.64 1.58 1o6aB1 LEU 79 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1o6aB1 LEU 79 HG 0.00 0.18 -0.19 -0.04 1.64 1.60 1o6aB1 LEU 79 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1o6aB1 LEU 79 HD23 0.00 0.05 -0.18 -0.04 0.89 0.73 1o6aB1 LYS 80 H 0.00 0.16 0.15 -0.55 8.42 8.17 1o6aB1 LYS 80 HA 0.00 0.00 0.71 -0.75 4.32 4.28 1o6aB1 LYS 80 HB2 0.00 0.00 0.05 -0.04 1.87 1.88 1o6aB1 LYS 80 HB3 0.00 0.00 0.14 -0.04 1.79 1.89 1o6aB1 LYS 80 HG2 0.00 0.04 -0.04 -0.04 1.46 1.42 1o6aB1 LYS 80 HG3 0.00 -0.18 -0.15 -0.04 1.46 1.08 1o6aB1 LYS 80 HD2 0.00 0.03 -0.51 -0.04 1.69 1.18 1o6aB1 LYS 80 HD3 0.00 0.05 -0.09 -0.04 1.68 1.60 1o6aB1 LYS 80 HE2 -0.00 -0.07 -0.15 -0.04 2.99 2.73 1o6aB1 LYS 80 HE3 -0.00 0.01 -0.10 -0.04 2.99 2.86 1o6aB1 VAL 81 H 0.00 0.26 0.23 -0.55 8.24 8.19 1o6aB1 VAL 81 HA 0.00 0.38 1.05 -0.75 4.13 4.80 1o6aB1 VAL 81 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1o6aB1 VAL 81 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 1o6aB1 VAL 81 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1o6aB1 THR 82 H 0.00 0.62 0.33 -0.55 8.28 8.68 1o6aB1 THR 82 HA -0.00 0.00 0.76 -0.75 4.39 4.40 1o6aB1 THR 82 HB -0.00 0.00 0.03 -0.04 4.32 4.31 1o6aB1 THR 82 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.01 1o6aB1 VAL 83 H -0.01 0.26 0.11 -0.55 8.24 8.05 1o6aB1 VAL 83 HA -0.01 0.42 1.06 -0.75 4.13 4.84 1o6aB1 VAL 83 HB -0.01 -0.02 0.07 -0.04 2.12 2.13 1o6aB1 VAL 83 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.67 1o6aB1 VAL 83 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 1o6aB1 GLU 84 H -0.01 0.60 0.20 -0.55 8.60 8.84 1o6aB1 GLU 84 HA -0.02 0.19 0.97 -0.75 4.29 4.67 1o6aB1 GLU 84 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 1o6aB1 GLU 84 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.87 1o6aB1 GLU 84 HG2 -0.01 0.07 -0.08 -0.04 2.34 2.27 1o6aB1 GLU 84 HG3 -0.01 -0.06 -0.27 -0.04 2.34 1.96 1o6aB1 LEU 85 H -0.03 0.21 0.19 -0.55 8.37 8.18 1o6aB1 LEU 85 HA -0.03 0.00 0.66 -0.75 4.35 4.22 1o6aB1 LEU 85 HB2 -0.06 0.00 0.09 -0.04 1.64 1.64 1o6aB1 LEU 85 HB3 -0.04 0.02 0.08 -0.04 1.64 1.66 1o6aB1 LEU 85 HG -0.03 -0.01 -0.15 -0.04 1.64 1.41 1o6aB1 LEU 85 HD13 -0.04 0.01 0.05 -0.04 0.93 0.90 1o6aB1 LEU 85 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 1o6aB1 GLY 86 H -0.02 0.18 0.04 -0.55 8.43 8.09 1o6aB1 GLY 86 HA2 -0.01 0.06 0.21 -0.51 4.01 3.76 1o6aB1 GLY 86 HA3 -0.02 0.11 0.60 -0.51 4.01 4.20 1o6aB1 ARG 87 H -0.01 0.13 0.23 -0.55 8.46 8.26 1o6aB1 ARG 87 HA -0.01 0.21 0.87 -0.75 4.34 4.66 1o6aB1 ARG 87 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.82 1o6aB1 ARG 87 HB3 -0.01 0.11 0.10 -0.04 1.80 1.96 1o6aB1 ARG 87 HG2 -0.01 0.10 -0.10 -0.04 1.67 1.61 1o6aB1 ARG 87 HG3 -0.01 -0.15 -0.35 -0.04 1.67 1.12 1o6aB1 ARG 87 HD2 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1o6aB1 ARG 87 HD3 -0.01 0.06 -0.03 -0.04 3.22 3.20 1o6aB1 THR 88 H -0.01 0.35 0.24 -0.55 8.28 8.30 1o6aB1 THR 88 HA -0.01 0.07 0.31 -0.75 4.39 4.01 1o6aB1 THR 88 HB -0.01 0.08 0.10 -0.04 4.32 4.44 1o6aB1 THR 88 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1o6aB1 ARG 89 H -0.01 0.31 0.09 -0.55 8.46 8.31 1o6aB1 ARG 89 HA -0.01 0.22 0.58 -0.75 4.34 4.38 1o6aB1 ARG 89 HB2 -0.01 0.01 0.07 -0.04 1.90 1.94 1o6aB1 ARG 89 HB3 -0.01 0.04 0.09 -0.04 1.80 1.88 1o6aB1 ARG 89 HG2 -0.01 0.09 -0.04 -0.04 1.67 1.67 1o6aB1 ARG 89 HG3 -0.01 -0.10 -0.35 -0.04 1.67 1.17 1o6aB1 ARG 89 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1o6aB1 ARG 89 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.12 1o6aB1 THR 91 HA -0.00 0.01 0.26 -0.75 4.39 3.90 1o6aB1 THR 91 HB -0.00 -0.06 0.13 -0.04 4.32 4.35 1o6aB1 THR 91 HG23 -0.00 0.04 0.07 -0.04 1.22 1.28 1o6aB1 LEU 92 H -0.00 0.16 0.13 -0.55 8.37 8.10 1o6aB1 LEU 92 HA -0.01 0.11 0.54 -0.75 4.35 4.24 1o6aB1 LEU 92 HB2 -0.00 0.03 0.14 -0.04 1.64 1.77 1o6aB1 LEU 92 HB3 -0.00 -0.04 0.10 -0.04 1.64 1.66 1o6aB1 LEU 92 HG -0.00 0.02 -0.23 -0.04 1.64 1.38 1o6aB1 LEU 92 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 1o6aB1 LEU 92 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1o6aB1 LYS 93 H -0.00 0.07 -0.17 -0.55 8.42 7.76 1o6aB1 LYS 93 HA -0.00 0.09 0.38 -0.75 4.32 4.03 1o6aB1 LYS 93 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.90 1o6aB1 LYS 93 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.79 1o6aB1 LYS 93 HG2 -0.00 0.05 -0.17 -0.04 1.46 1.30 1o6aB1 LYS 93 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 1o6aB1 LYS 93 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 1o6aB1 LYS 93 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1o6aB1 LYS 93 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1o6aB1 LYS 93 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1o6aB1 ARG 94 H -0.01 0.10 -0.28 -0.55 8.46 7.72 1o6aB1 ARG 94 HA -0.01 0.03 0.27 -0.75 4.34 3.88 1o6aB1 ARG 94 HB2 -0.01 -0.07 0.08 -0.04 1.90 1.87 1o6aB1 ARG 94 HB3 -0.01 0.20 0.06 -0.04 1.80 2.01 1o6aB1 ARG 94 HG2 -0.01 0.04 -0.22 -0.04 1.67 1.44 1o6aB1 ARG 94 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.62 1o6aB1 ARG 94 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.14 1o6aB1 ARG 94 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 1o6aB1 VAL 95 H -0.01 0.42 -0.16 -0.55 8.24 7.94 1o6aB1 VAL 95 HA -0.01 0.03 0.39 -0.75 4.13 3.78 1o6aB1 VAL 95 HB -0.01 0.03 0.16 -0.04 2.12 2.26 1o6aB1 VAL 95 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 1o6aB1 VAL 95 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 1o6aB1 LEU 96 H -0.01 0.49 -0.23 -0.55 8.37 8.07 1o6aB1 LEU 96 HA -0.01 0.03 0.46 -0.75 4.35 4.08 1o6aB1 LEU 96 HB2 -0.00 0.09 0.10 -0.04 1.64 1.78 1o6aB1 LEU 96 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 1o6aB1 LEU 96 HG -0.01 0.16 0.05 -0.04 1.64 1.81 1o6aB1 LEU 96 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 1o6aB1 LEU 96 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 1o6aB1 GLU 97 H -0.01 0.32 -0.35 -0.55 8.60 8.02 1o6aB1 GLU 97 HA -0.00 0.09 0.60 -0.75 4.29 4.22 1o6aB1 GLU 97 HB2 -0.00 0.07 0.10 -0.04 2.09 2.22 1o6aB1 GLU 97 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.98 1o6aB1 GLU 97 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1o6aB1 GLU 97 HG3 -0.00 0.11 -0.07 -0.04 2.34 2.34 1o6aB1 ILE 99 HA -0.05 -0.07 0.13 -0.75 4.18 3.43 1o6aB1 ILE 99 HB 0.07 -0.10 0.12 -0.04 1.89 1.94 1o6aB1 ILE 99 HG12 0.01 0.06 0.25 -0.04 1.49 1.76 1o6aB1 ILE 99 HG13 0.02 0.01 -0.21 -0.04 1.21 0.99 1o6aB1 ILE 99 HG23 0.02 0.06 -0.27 -0.04 0.93 0.69 1o6aB1 ILE 99 HD13 0.03 -0.02 0.02 -0.04 0.88 0.87 1o6aB1 HIS 100 H 0.08 0.06 0.10 -0.55 8.41 8.11 1o6aB1 HIS 100 HA -0.00 0.01 0.57 -0.75 4.63 4.45 1o6aB1 HIS 100 HB2 0.00 -0.00 0.15 -0.04 3.26 3.37 1o6aB1 HIS 100 HB3 0.00 0.00 0.06 -0.04 3.20 3.22 1o6aB1 HIS 100 HD2 0.00 -0.00 0.04 -0.04 6.97 6.97 1o6aB1 HIS 100 HE1 0.00 0.01 0.02 -0.04 7.75 7.73 1o6aB1 GLY 101 H 0.04 0.12 0.20 -0.55 8.43 8.25 1o6aB1 GLY 101 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 1o6aB1 GLY 101 HA3 0.04 0.10 0.59 -0.51 4.01 4.23 1o6aB1 SER 102 H -0.00 0.60 -0.30 -0.55 8.46 8.21 1o6aB1 SER 102 HA -0.00 -0.02 0.43 -0.75 4.49 4.15 1o6aB1 SER 102 HB2 -0.02 0.05 0.03 -0.04 3.95 3.97 1o6aB1 SER 102 HB3 -0.01 -0.08 -0.09 -0.04 3.93 3.71 1o6aB1 ILE 103 H -0.01 0.16 0.16 -0.55 8.25 8.02 1o6aB1 ILE 103 HA -0.01 0.15 0.90 -0.75 4.18 4.47 1o6aB1 ILE 103 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 1o6aB1 ILE 103 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.37 1o6aB1 ILE 103 HG13 -0.00 0.20 -0.38 -0.04 1.21 1.00 1o6aB1 ILE 103 HG23 -0.01 -0.03 -0.27 -0.04 0.93 0.59 1o6aB1 ILE 103 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1o6aB1 ILE 104 H -0.01 0.22 0.08 -0.55 8.25 7.99 1o6aB1 ILE 104 HA -0.01 0.16 0.82 -0.75 4.18 4.39 1o6aB1 ILE 104 HB -0.02 -0.04 0.05 -0.04 1.89 1.84 1o6aB1 ILE 104 HG12 -0.02 0.07 -0.19 -0.04 1.49 1.31 1o6aB1 ILE 104 HG13 -0.02 -0.01 -0.34 -0.04 1.21 0.80 1o6aB1 ILE 104 HG23 -0.01 0.00 -0.24 -0.04 0.93 0.64 1o6aB1 ILE 104 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 1o6aB1 GLU 105 H -0.01 0.18 0.08 -0.55 8.60 8.30 1o6aB1 GLU 105 HA -0.01 0.10 0.77 -0.75 4.29 4.39 1o6aB1 GLU 105 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1o6aB1 GLU 105 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 1o6aB1 GLU 105 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.25 1o6aB1 GLU 105 HG3 -0.01 -0.02 -0.09 -0.04 2.34 2.18 1o6aB1 LEU 106 H -0.01 0.15 0.15 -0.55 8.37 8.11 1o6aB1 LEU 106 HA -0.01 0.27 0.79 -0.75 4.35 4.65 1o6aB1 LEU 106 HB2 -0.01 0.06 -0.00 -0.04 1.64 1.64 1o6aB1 LEU 106 HB3 -0.01 -0.21 0.02 -0.04 1.64 1.39 1o6aB1 LEU 106 HG -0.01 0.08 -0.27 -0.04 1.64 1.40 1o6aB1 LEU 106 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1o6aB1 LEU 106 HD23 -0.01 0.03 -0.46 -0.04 0.89 0.40 1o6aB1 ASP 107 H -0.01 0.40 0.33 -0.55 8.40 8.58 1o6aB1 ASP 107 HA -0.01 0.14 0.40 -0.75 4.63 4.42 1o6aB1 ASP 107 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.81 1o6aB1 ASP 107 HB3 -0.01 0.04 0.13 -0.04 2.70 2.83 1o6aB1 LYS 108 H -0.01 0.02 -0.27 -0.55 8.42 7.61 1o6aB1 LYS 108 HA -0.01 0.08 0.79 -0.75 4.32 4.43 1o6aB1 LYS 108 HB2 -0.01 -0.13 0.08 -0.04 1.87 1.77 1o6aB1 LYS 108 HB3 -0.01 0.05 0.12 -0.04 1.79 1.90 1o6aB1 LYS 108 HG2 -0.01 0.20 -0.15 -0.04 1.46 1.46 1o6aB1 LYS 108 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.35 1o6aB1 LYS 108 HD2 -0.02 0.09 0.02 -0.04 1.69 1.74 1o6aB1 LYS 108 HD3 -0.01 0.14 -0.30 -0.04 1.68 1.47 1o6aB1 LYS 108 HE2 -0.01 -0.12 -0.15 -0.04 2.99 2.66 1o6aB1 LYS 108 HE3 -0.01 -0.15 0.01 -0.04 2.99 2.79 1o6aB1 LEU 109 H -0.01 0.10 0.19 -0.55 8.37 8.11 1o6aB1 LEU 109 HA -0.01 0.17 0.65 -0.75 4.35 4.40 1o6aB1 LEU 109 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.70 1o6aB1 LEU 109 HB3 -0.00 -0.07 0.09 -0.04 1.64 1.62 1o6aB1 LEU 109 HG -0.00 0.06 0.00 -0.04 1.64 1.65 1o6aB1 LEU 109 HD13 -0.00 0.00 0.03 -0.04 0.93 0.91 1o6aB1 LEU 109 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1o6aB1 THR 110 H -0.00 0.14 0.18 -0.55 8.28 8.04 1o6aB1 THR 110 HA -0.01 0.15 0.15 -0.75 4.39 3.92 1o6aB1 THR 110 HB -0.00 0.03 0.07 -0.04 4.32 4.38 1o6aB1 THR 110 HG23 -0.01 0.01 0.07 -0.04 1.22 1.26 1o6aB1 GLY 111 H -0.00 -0.01 -0.25 -0.55 8.43 7.62 1o6aB1 GLY 111 HA2 -0.00 0.15 0.67 -0.51 4.01 4.32 1o6aB1 GLY 111 HA3 -0.00 -0.04 0.29 -0.51 4.01 3.75 1o6aB1 GLU 112 H -0.00 0.39 -0.26 -0.55 8.60 8.18 1o6aB1 GLU 112 HA -0.00 0.08 0.55 -0.75 4.29 4.16 1o6aB1 GLU 112 HB2 -0.01 0.11 0.07 -0.04 2.09 2.23 1o6aB1 GLU 112 HB3 -0.00 0.12 0.01 -0.04 1.99 2.07 1o6aB1 GLU 112 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.30 1o6aB1 GLU 112 HG3 -0.00 -0.13 0.03 -0.04 2.34 2.19 1o6aB1 PRO 113 HA -0.00 0.09 0.57 -0.51 4.44 4.59 1o6aB1 PRO 113 HB2 -0.00 -0.07 -0.01 -0.04 2.28 2.16 1o6aB1 PRO 113 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.92 1o6aB1 PRO 113 HG2 -0.00 0.01 0.00 -0.04 2.03 2.00 1o6aB1 PRO 113 HG3 -0.00 0.02 -0.02 -0.04 2.03 1.99 1o6aB1 PRO 113 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 1o6aB1 PRO 113 HD3 -0.00 0.19 0.18 -0.04 3.65 3.97 1o6aB1 VAL 114 H -0.01 0.44 0.36 -0.55 8.24 8.48 1o6aB1 VAL 114 HA -0.01 0.16 0.62 -0.75 4.13 4.15 1o6aB1 VAL 114 HB -0.02 0.15 0.05 -0.04 2.12 2.26 1o6aB1 VAL 114 HG13 -0.02 0.01 0.07 -0.04 0.97 0.98 1o6aB1 VAL 114 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 1o6aB1 ASP 115 H -0.01 0.43 0.27 -0.55 8.40 8.54 1o6aB1 ASP 115 HA -0.01 0.17 0.65 -0.75 4.63 4.69 1o6aB1 ASP 115 HB2 -0.01 -0.12 0.12 -0.04 2.71 2.65 1o6aB1 ASP 115 HB3 -0.01 0.02 -0.04 -0.04 2.70 2.63 1o6aB1 ILE 116 H -0.00 0.75 0.37 -0.55 8.25 8.82 1o6aB1 ILE 116 HA -0.00 0.23 1.04 -0.75 4.18 4.70 1o6aB1 ILE 116 HB 0.00 -0.06 0.04 -0.04 1.89 1.83 1o6aB1 ILE 116 HG12 0.00 0.01 -0.24 -0.04 1.49 1.22 1o6aB1 ILE 116 HG13 -0.00 0.00 -0.52 -0.04 1.21 0.66 1o6aB1 ILE 116 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 1o6aB1 ILE 116 HD13 0.00 -0.02 -0.39 -0.04 0.88 0.43 1o6aB1 LEU 117 H -0.00 0.74 0.32 -0.55 8.37 8.89 1o6aB1 LEU 117 HA -0.00 0.31 0.82 -0.75 4.35 4.73 1o6aB1 LEU 117 HB2 -0.00 -0.05 0.02 -0.04 1.64 1.56 1o6aB1 LEU 117 HB3 -0.00 -0.08 -0.26 -0.04 1.64 1.26 1o6aB1 LEU 117 HG -0.00 0.01 -0.43 -0.04 1.64 1.18 1o6aB1 LEU 117 HD13 -0.01 -0.01 -0.27 -0.04 0.93 0.61 1o6aB1 LEU 117 HD23 -0.00 0.04 -0.30 -0.04 0.89 0.58 1o6aB1 VAL 118 H -0.00 0.73 0.29 -0.55 8.24 8.72 1o6aB1 VAL 118 HA 0.00 0.28 0.97 -0.75 4.13 4.63 1o6aB1 VAL 118 HB 0.00 0.05 0.13 -0.04 2.12 2.25 1o6aB1 VAL 118 HG13 0.00 0.01 -0.14 -0.04 0.97 0.81 1o6aB1 VAL 118 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 1o6aB1 ASN 119 H 0.00 0.64 0.25 -0.55 8.53 8.88 1o6aB1 ASN 119 HA -0.00 -0.02 0.35 -0.75 4.76 4.34 1o6aB1 ASN 119 HB2 0.00 0.12 -0.14 -0.04 2.88 2.82 1o6aB1 ASN 119 HB3 -0.00 0.09 0.27 -0.04 2.79 3.10 1o6aB1 ASN 119 HD21 0.00 0.04 0.06 -0.04 7.03 7.09 1o6aB1 ASN 119 HD22 0.00 0.13 0.05 -0.04 7.74 7.88 1o6aB1 GLY 120 H -0.00 0.01 -0.46 -0.55 8.43 7.44 1o6aB1 GLY 120 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.59 1o6aB1 GLY 120 HA3 -0.00 0.14 0.37 -0.51 4.01 4.01 1o6aB1 LYS 121 H -0.00 0.48 -0.36 -0.55 8.42 7.98 1o6aB1 LYS 121 HA -0.00 0.13 0.78 -0.75 4.32 4.48 1o6aB1 LYS 121 HB2 -0.00 0.01 0.04 -0.04 1.87 1.87 1o6aB1 LYS 121 HB3 -0.00 -0.02 -0.07 -0.04 1.79 1.65 1o6aB1 LYS 121 HG2 -0.00 0.14 -0.15 -0.04 1.46 1.40 1o6aB1 LYS 121 HG3 -0.00 0.11 -0.21 -0.04 1.46 1.32 1o6aB1 LYS 121 HD2 -0.00 -0.08 -0.01 -0.04 1.69 1.56 1o6aB1 LYS 121 HD3 -0.00 -0.01 -0.21 -0.04 1.68 1.42 1o6aB1 LYS 121 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1o6aB1 LYS 121 HE3 -0.00 0.21 0.03 -0.04 2.99 3.19 1o6aB1 LEU 122 H -0.00 0.19 0.11 -0.55 8.37 8.12 1o6aB1 LEU 122 HA -0.00 0.09 0.55 -0.75 4.35 4.24 1o6aB1 LEU 122 HB2 -0.00 -0.00 0.07 -0.04 1.64 1.66 1o6aB1 LEU 122 HB3 -0.00 0.01 0.18 -0.04 1.64 1.79 1o6aB1 LEU 122 HG -0.00 -0.01 -0.27 -0.04 1.64 1.32 1o6aB1 LEU 122 HD13 -0.00 0.04 -0.01 -0.04 0.93 0.92 1o6aB1 LEU 122 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1o6aB1 ILE 123 H -0.00 0.43 0.45 -0.55 8.25 8.58 1o6aB1 ILE 123 HA -0.00 0.23 1.10 -0.75 4.18 4.76 1o6aB1 ILE 123 HB 0.00 -0.06 0.09 -0.04 1.89 1.88 1o6aB1 ILE 123 HG12 0.00 0.02 0.04 -0.04 1.49 1.51 1o6aB1 ILE 123 HG13 0.00 0.03 -0.09 -0.04 1.21 1.11 1o6aB1 ILE 123 HG23 -0.00 0.04 -0.18 -0.04 0.93 0.74 1o6aB1 ILE 123 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1o6aB1 ALA 124 H -0.00 0.32 0.33 -0.55 8.40 8.51 1o6aB1 ALA 124 HA 0.00 0.15 0.68 -0.75 4.34 4.42 1o6aB1 ALA 124 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1o6aB1 ARG 125 H 0.00 0.60 0.42 -0.55 8.46 8.92 1o6aB1 ARG 125 HA -0.00 0.26 0.72 -0.75 4.34 4.57 1o6aB1 ARG 125 HB2 -0.00 -0.09 0.02 -0.04 1.90 1.80 1o6aB1 ARG 125 HB3 -0.00 0.10 -0.08 -0.04 1.80 1.78 1o6aB1 ARG 125 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.64 1o6aB1 ARG 125 HG3 -0.00 -0.09 -0.36 -0.04 1.67 1.18 1o6aB1 ARG 125 HD2 -0.00 0.16 -0.17 -0.04 3.22 3.16 1o6aB1 ARG 125 HD3 -0.00 -0.05 -0.12 -0.04 3.22 3.01 1o6aB1 GLY 126 H -0.00 0.61 0.21 -0.55 8.43 8.71 1o6aB1 GLY 126 HA2 0.00 0.01 0.45 -0.51 4.01 3.96 1o6aB1 GLY 126 HA3 0.01 0.10 0.44 -0.51 4.01 4.05 1o6aB1 GLU 127 H 0.01 0.59 0.32 -0.55 8.60 8.97 1o6aB1 GLU 127 HA 0.01 0.00 0.87 -0.75 4.29 4.41 1o6aB1 GLU 127 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1o6aB1 GLU 127 HB3 0.01 0.00 0.04 -0.04 1.99 2.01 1o6aB1 GLU 127 HG2 0.01 0.00 -0.06 -0.04 2.34 2.24 1o6aB1 GLU 127 HG3 0.01 0.00 -0.12 -0.04 2.34 2.18 1o6aB1 VAL 128 H 0.01 0.19 0.21 -0.55 8.24 8.10 1o6aB1 VAL 128 HA 0.04 0.22 0.70 -0.75 4.13 4.34 1o6aB1 VAL 128 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 1o6aB1 VAL 128 HG13 0.09 0.02 -0.01 -0.04 0.97 1.03 1o6aB1 VAL 128 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.91 1o6aB1 VAL 129 H 0.09 0.62 0.28 -0.55 8.24 8.68 1o6aB1 VAL 129 HA 0.06 0.18 0.72 -0.75 4.13 4.34 1o6aB1 VAL 129 HB 0.03 0.05 -0.01 -0.04 2.12 2.15 1o6aB1 VAL 129 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 1o6aB1 VAL 129 HG23 0.04 -0.02 -0.42 -0.04 0.95 0.50 1o6aB1 VAL 130 H 0.02 0.20 0.11 -0.55 8.24 8.03 1o6aB1 VAL 130 HA -0.07 0.25 0.87 -0.75 4.13 4.43 1o6aB1 VAL 130 HB -0.04 -0.04 0.09 -0.04 2.12 2.09 1o6aB1 VAL 130 HG13 -0.15 -0.03 -0.33 -0.04 0.97 0.42 1o6aB1 VAL 130 HG23 -0.12 -0.00 -0.17 -0.04 0.95 0.62 1o6aB1 ILE 131 H -0.06 0.84 0.05 -0.55 8.25 8.53 1o6aB1 ILE 131 HA -0.02 0.13 0.82 -0.75 4.18 4.35 1o6aB1 ILE 131 HB -0.01 0.03 0.10 -0.04 1.89 1.97 1o6aB1 ILE 131 HG12 0.00 0.02 -0.12 -0.04 1.49 1.35 1o6aB1 ILE 131 HG13 0.00 -0.05 -0.62 -0.04 1.21 0.50 1o6aB1 ILE 131 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1o6aB1 ILE 131 HD13 0.02 0.02 -0.19 -0.04 0.88 0.68 1o6aB1 ASP 132 H -0.04 0.20 -0.02 -0.55 8.40 8.00 1o6aB1 ASP 132 HA -0.04 0.00 0.32 -0.75 4.63 4.16 1o6aB1 ASP 132 HB2 -0.02 0.00 -0.03 -0.04 2.71 2.61 1o6aB1 ASP 132 HB3 -0.03 0.09 0.22 -0.04 2.70 2.94 1o6aB1 GLU 133 H -0.05 0.17 0.25 -0.55 8.60 8.42 1o6aB1 GLU 133 HA -0.12 0.26 0.93 -0.75 4.29 4.60 1o6aB1 GLU 133 HB2 -0.07 0.02 0.18 -0.04 2.09 2.18 1o6aB1 GLU 133 HB3 -0.05 -0.01 -0.03 -0.04 1.99 1.85 1o6aB1 GLU 133 HG2 -0.04 -0.05 0.06 -0.04 2.34 2.27 1o6aB1 GLU 133 HG3 -0.04 0.04 -0.08 -0.04 2.34 2.21 1o6aB1 ASN 134 H -0.09 0.49 0.01 -0.55 8.53 8.39 1o6aB1 ASN 134 HA -0.10 0.16 0.95 -0.75 4.76 5.01 1o6aB1 ASN 134 HB2 -0.03 0.03 0.13 -0.04 2.88 2.97 1o6aB1 ASN 134 HB3 0.01 0.16 0.05 -0.04 2.79 2.97 1o6aB1 ASN 134 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1o6aB1 ASN 134 HD22 0.02 0.03 0.06 -0.04 7.74 7.81 1o6aB1 PHE 135 H 0.05 0.11 0.17 -0.55 8.34 8.12 1o6aB1 PHE 135 HA 0.00 0.20 0.85 -0.75 4.62 4.92 1o6aB1 PHE 135 HB2 0.00 -0.04 0.11 -0.04 3.15 3.18 1o6aB1 PHE 135 HB3 0.00 0.04 0.10 -0.04 3.06 3.16 1o6aB1 PHE 135 HD2 0.00 0.04 0.03 -0.04 7.28 7.31 1o6aB1 PHE 135 HE2 0.00 0.00 -0.04 -0.04 7.38 7.30 1o6aB1 PHE 135 HZ 0.00 0.01 -0.03 -0.04 7.32 7.25 1o6aB1 GLY 136 H 0.20 0.65 0.40 -0.55 8.43 9.13 1o6aB1 GLY 136 HA2 0.07 0.12 0.54 -0.51 4.01 4.23 1o6aB1 GLY 136 HA3 0.06 0.03 0.23 -0.51 4.01 3.82 1o6aB1 VAL 137 H 0.03 0.28 0.13 -0.55 8.24 8.14 1o6aB1 VAL 137 HA 0.03 0.29 0.77 -0.75 4.13 4.47 1o6aB1 VAL 137 HB 0.01 0.00 -0.25 -0.04 2.12 1.84 1o6aB1 VAL 137 HG13 0.01 -0.01 -0.35 -0.04 0.97 0.59 1o6aB1 VAL 137 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.76 1o6aB1 ARG 138 H 0.02 0.69 0.22 -0.55 8.46 8.84 1o6aB1 ARG 138 HA 0.01 0.12 0.78 -0.75 4.34 4.51 1o6aB1 ARG 138 HB2 0.02 0.02 -0.01 -0.04 1.90 1.88 1o6aB1 ARG 138 HB3 0.01 -0.04 0.13 -0.04 1.80 1.87 1o6aB1 ARG 138 HG2 0.01 0.00 -0.18 -0.04 1.67 1.46 1o6aB1 ARG 138 HG3 0.01 0.00 0.02 -0.04 1.67 1.65 1o6aB1 ARG 138 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1o6aB1 ARG 138 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1o6aB1 ILE 139 H 0.01 0.16 0.07 -0.55 8.25 7.94 1o6aB1 ILE 139 HA 0.01 0.00 0.47 -0.75 4.18 3.90 1o6aB1 ILE 139 HB 0.01 0.00 0.10 -0.04 1.89 1.96 1o6aB1 ILE 139 HG12 0.00 0.02 -0.10 -0.04 1.49 1.37 1o6aB1 ILE 139 HG13 0.01 0.00 -0.08 -0.04 1.21 1.10 1o6aB1 ILE 139 HG23 0.00 0.00 -0.19 -0.04 0.93 0.71 1o6aB1 ILE 139 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1o6aB1 THR 140 H 0.00 0.55 0.57 -0.55 8.28 8.86 1o6aB1 THR 140 HA 0.00 0.22 0.98 -0.75 4.39 4.84 1o6aB1 THR 140 HB 0.00 0.02 0.11 -0.04 4.32 4.41 1o6aB1 THR 140 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1o6aB1 GLU 141 H 0.00 0.39 0.35 -0.55 8.60 8.79 1o6aB1 GLU 141 HA 0.00 0.20 0.80 -0.75 4.29 4.53 1o6aB1 GLU 141 HB2 0.00 -0.13 0.11 -0.04 2.09 2.02 1o6aB1 GLU 141 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1o6aB1 GLU 141 HG2 0.00 0.09 -0.02 -0.04 2.34 2.37 1o6aB1 GLU 141 HG3 0.00 -0.06 -0.38 -0.04 2.34 1.85 1o6aB1 ILE 142 H 0.00 0.31 0.14 -0.55 8.25 8.16 1o6aB1 ILE 142 HA 0.00 0.18 0.75 -0.75 4.18 4.36 1o6aB1 ILE 142 HB 0.00 -0.04 -0.06 -0.04 1.89 1.74 1o6aB1 ILE 142 HG12 0.00 0.30 -0.01 -0.04 1.49 1.74 1o6aB1 ILE 142 HG13 0.00 0.15 0.16 -0.04 1.21 1.48 1o6aB1 ILE 142 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 1o6aB1 ILE 142 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.76 1o6aB1 VAL 143 H 0.00 0.53 0.24 -0.55 8.24 8.46 1o6aB1 VAL 143 HA 0.00 0.07 0.71 -0.75 4.13 4.16 1o6aB1 VAL 143 HB 0.00 -0.13 0.17 -0.04 2.12 2.12 1o6aB1 VAL 143 HG13 -0.00 0.03 0.02 -0.04 0.97 0.98 1o6aB1 VAL 143 HG23 0.00 0.08 -0.07 -0.04 0.95 0.92 1o6aB1 SER 144 H 0.00 0.07 0.17 -0.55 8.46 8.15 1o6aB1 SER 144 HA 0.00 0.21 0.44 -0.75 4.49 4.39 1o6aB1 SER 144 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 1o6aB1 SER 144 HB3 0.00 0.10 0.16 -0.04 3.93 4.15 1o6aB1 PRO 145 HA 0.00 0.12 0.48 -0.51 4.44 4.53 1o6aB1 PRO 145 HB2 0.00 0.00 0.08 -0.04 2.28 2.32 1o6aB1 PRO 145 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 1o6aB1 PRO 145 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1o6aB1 PRO 145 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1o6aB1 PRO 145 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1o6aB1 PRO 145 HD3 0.00 0.21 0.23 -0.04 3.65 4.05 1o6aB1 LYS 146 H 0.00 0.14 -0.11 -0.55 8.42 7.90 1o6aB1 LYS 146 HA 0.00 0.11 0.45 -0.75 4.32 4.13 1o6aB1 LYS 146 HB2 0.00 0.04 0.10 -0.04 1.87 1.96 1o6aB1 LYS 146 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 1o6aB1 LYS 146 HG2 0.00 0.01 -0.22 -0.04 1.46 1.21 1o6aB1 LYS 146 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 1o6aB1 LYS 146 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 1o6aB1 LYS 146 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1o6aB1 LYS 146 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1o6aB1 LYS 146 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1o6aB1 GLU 147 H 0.00 0.07 -0.31 -0.55 8.60 7.82 1o6aB1 GLU 147 HA 0.00 0.06 0.39 -0.75 4.29 3.99 1o6aB1 GLU 147 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1o6aB1 GLU 147 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 1o6aB1 GLU 147 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1o6aB1 GLU 147 HG3 -0.00 0.05 -0.09 -0.04 2.34 2.26 1o6aB1 ARG 148 H 0.00 0.53 -0.17 -0.55 8.46 8.27 1o6aB1 ARG 148 HA 0.00 0.02 0.38 -0.75 4.34 4.00 1o6aB1 ARG 148 HB2 0.00 0.12 0.13 -0.04 1.90 2.11 1o6aB1 ARG 148 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 1o6aB1 ARG 148 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.56 1o6aB1 ARG 148 HG3 0.00 0.16 -0.15 -0.04 1.67 1.64 1o6aB1 ARG 148 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.13 1o6aB1 ARG 148 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 1o6aB1 LEU 149 H 0.00 0.44 -0.21 -0.55 8.37 8.06 1o6aB1 LEU 149 HA 0.00 0.05 0.39 -0.75 4.35 4.04 1o6aB1 LEU 149 HB2 0.00 0.11 0.16 -0.04 1.64 1.86 1o6aB1 LEU 149 HB3 0.00 0.03 -0.01 -0.04 1.64 1.61 1o6aB1 LEU 149 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 1o6aB1 LEU 149 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1o6aB1 LEU 149 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 1o6aB1 GLU 150 H 0.00 0.44 -0.10 -0.55 8.60 8.39 1o6aB1 GLU 150 HA -0.00 0.04 0.39 -0.75 4.29 3.96 1o6aB1 GLU 150 HB2 -0.00 0.05 0.15 -0.04 2.09 2.25 1o6aB1 GLU 150 HB3 -0.00 -0.02 -0.04 -0.04 1.99 1.89 1o6aB1 GLU 150 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1o6aB1 GLU 150 HG3 0.00 0.13 -0.02 -0.04 2.34 2.40 1o6aB1 LEU 151 H -0.00 0.54 -0.20 -0.55 8.37 8.16 1o6aB1 LEU 151 HA -0.00 0.00 0.37 -0.75 4.35 3.97 1o6aB1 LEU 151 HB2 -0.00 0.10 0.11 -0.04 1.64 1.80 1o6aB1 LEU 151 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.51 1o6aB1 LEU 151 HG -0.00 0.06 0.06 -0.04 1.64 1.72 1o6aB1 LEU 151 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1o6aB1 LEU 151 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1o6aB1 LEU 152 H 0.00 0.46 -0.16 -0.55 8.37 8.12 1o6aB1 LEU 152 HA -0.00 0.07 0.47 -0.75 4.35 4.13 1o6aB1 LEU 152 HB2 0.00 0.05 0.10 -0.04 1.64 1.75 1o6aB1 LEU 152 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 1o6aB1 LEU 152 HG 0.00 0.04 0.05 -0.04 1.64 1.69 1o6aB1 LEU 152 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 1o6aB1 LEU 152 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 1o6aB1 ASN 153 H -0.00 0.32 -0.49 -0.55 8.53 7.81 1o6aB1 ASN 153 HA -0.00 0.12 0.75 -0.75 4.76 4.88 1o6aB1 ASN 153 HB2 0.00 0.18 0.07 -0.04 2.88 3.09 1o6aB1 ASN 153 HB3 -0.00 -0.06 0.06 -0.04 2.79 2.75 1o6aB1 GLU 154 H -0.00 0.33 -0.38 -0.55 8.60 8.00 1o6aB1 GLU 154 HA -0.00 0.06 0.49 -0.75 4.29 4.09 1o6aB1 GLU 154 HB2 -0.00 0.27 0.14 -0.04 2.09 2.46 1o6aB1 GLU 154 HB3 -0.00 -0.08 0.07 -0.04 1.99 1.94 1o6aB1 GLU 154 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 1o6aB1 GLU 154 HG3 -0.00 0.18 0.01 -0.04 2.34 2.49