============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 23 0.900 5.593 9.065 -6.277 -99.200 -91.000 TYR 29 0.840 -6.861 6.729 -6.868 -99.200 -91.000 TYR 33 0.840 4.896 9.293 3.782 -99.200 -91.000 PHE 35 1.000 8.800 4.419 4.070 -99.200 -91.000 TYR 39 0.840 16.531 -0.384 2.711 -99.200 -91.000 PHE 44 1.000 4.391 0.506 5.136 -99.200 -91.000 PHE 60 1.000 -3.582 0.099 -6.147 -99.200 -91.000 HIS 61 0.900 -7.527 -8.258 -1.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi6A18 GLY 62 HA2 -0.01 -0.11 0.21 -0.51 4.01 3.59 1wi6A18 GLY 62 HA3 -0.01 -0.02 0.09 -0.51 4.01 3.56 1wi6A18 SER 63 H -0.01 0.08 0.09 -0.55 8.46 8.08 1wi6A18 SER 63 HA -0.01 0.11 0.57 -0.75 4.49 4.41 1wi6A18 SER 63 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.03 1wi6A18 SER 63 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 1wi6A18 SER 64 H -0.01 0.15 0.12 -0.55 8.46 8.18 1wi6A18 SER 64 HA -0.00 0.20 0.59 -0.75 4.49 4.53 1wi6A18 SER 64 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.90 1wi6A18 SER 64 HB3 -0.00 0.09 -0.23 -0.04 3.93 3.75 1wi6A18 GLY 65 H -0.00 0.34 -0.00 -0.55 8.43 8.22 1wi6A18 GLY 65 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 1wi6A18 GLY 65 HA3 -0.01 0.13 0.60 -0.51 4.01 4.22 1wi6A18 SER 66 H -0.00 0.11 -0.03 -0.55 8.46 7.99 1wi6A18 SER 66 HA -0.00 -0.05 0.40 -0.75 4.49 4.09 1wi6A18 SER 66 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1wi6A18 SER 66 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 1wi6A18 SER 67 H 0.00 0.03 0.07 -0.55 8.46 8.01 1wi6A18 SER 67 HA -0.01 -0.04 0.33 -0.75 4.49 4.02 1wi6A18 SER 67 HB2 0.00 -0.23 -0.11 -0.04 3.95 3.57 1wi6A18 SER 67 HB3 0.00 -0.07 -0.45 -0.04 3.93 3.36 1wi6A18 GLY 68 H -0.00 -0.01 0.21 -0.55 8.43 8.08 1wi6A18 GLY 68 HA2 0.05 0.09 0.62 -0.51 4.01 4.27 1wi6A18 GLY 68 HA3 0.05 0.28 0.86 -0.51 4.01 4.69 1wi6A18 ILE 69 H 0.08 0.47 0.40 -0.55 8.25 8.64 1wi6A18 ILE 69 HA 0.04 0.18 0.93 -0.75 4.18 4.58 1wi6A18 ILE 69 HB 0.08 0.02 0.06 -0.04 1.89 2.02 1wi6A18 ILE 69 HG12 0.09 -0.01 -0.06 -0.04 1.49 1.47 1wi6A18 ILE 69 HG13 0.05 0.12 0.20 -0.04 1.21 1.54 1wi6A18 ILE 69 HG23 0.01 0.04 -0.14 -0.04 0.93 0.80 1wi6A18 ILE 69 HD13 0.00 -0.04 -0.24 -0.04 0.88 0.57 1wi6A18 LEU 70 H 0.03 0.36 0.26 -0.55 8.37 8.48 1wi6A18 LEU 70 HA -0.14 0.16 0.95 -0.75 4.35 4.56 1wi6A18 LEU 70 HB2 0.16 -0.00 -0.07 -0.04 1.64 1.68 1wi6A18 LEU 70 HB3 0.06 0.18 -0.09 -0.04 1.64 1.74 1wi6A18 LEU 70 HG -0.02 -0.02 -0.41 -0.04 1.64 1.15 1wi6A18 LEU 70 HD13 -0.24 -0.00 -0.07 -0.04 0.93 0.58 1wi6A18 LEU 70 HD23 0.10 0.00 -0.13 -0.04 0.89 0.82 1wi6A18 ILE 71 H -0.27 0.28 0.28 -0.55 8.25 7.99 1wi6A18 ILE 71 HA -0.04 0.39 1.13 -0.75 4.18 4.90 1wi6A18 ILE 71 HB -0.14 -0.10 0.11 -0.04 1.89 1.72 1wi6A18 ILE 71 HG12 -0.04 0.08 -0.11 -0.04 1.49 1.39 1wi6A18 ILE 71 HG13 -0.04 -0.10 -0.35 -0.04 1.21 0.68 1wi6A18 ILE 71 HG23 -0.08 -0.00 -0.25 -0.04 0.93 0.56 1wi6A18 ILE 71 HD13 -0.20 -0.00 -0.12 -0.04 0.88 0.51 1wi6A18 ARG 72 H -0.03 0.50 0.31 -0.55 8.46 8.68 1wi6A18 ARG 72 HA -0.06 0.13 0.95 -0.75 4.34 4.61 1wi6A18 ARG 72 HB2 -0.00 0.00 0.14 -0.04 1.90 2.00 1wi6A18 ARG 72 HB3 -0.01 0.02 0.01 -0.04 1.80 1.78 1wi6A18 ARG 72 HG2 -0.02 0.01 -0.06 -0.04 1.67 1.55 1wi6A18 ARG 72 HG3 -0.03 -0.03 -0.49 -0.04 1.67 1.08 1wi6A18 ARG 72 HD2 0.02 -0.00 -0.13 -0.04 3.22 3.06 1wi6A18 ARG 72 HD3 0.02 0.00 -0.06 -0.04 3.22 3.13 1wi6A18 GLY 73 H -0.03 0.31 0.21 -0.55 8.43 8.38 1wi6A18 GLY 73 HA2 -0.02 0.03 0.43 -0.51 4.01 3.95 1wi6A18 GLY 73 HA3 -0.02 0.20 0.84 -0.51 4.01 4.53 1wi6A18 LEU 74 H -0.04 0.26 0.24 -0.55 8.37 8.28 1wi6A18 LEU 74 HA -0.05 0.14 0.65 -0.75 4.35 4.34 1wi6A18 LEU 74 HB2 -0.05 0.00 -0.02 -0.04 1.64 1.53 1wi6A18 LEU 74 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.47 1wi6A18 LEU 74 HG -0.07 0.09 -0.26 -0.04 1.64 1.36 1wi6A18 LEU 74 HD13 -0.09 -0.05 -0.58 -0.04 0.93 0.18 1wi6A18 LEU 74 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.55 1wi6A18 PRO 75 HA -0.03 0.17 0.40 -0.51 4.44 4.48 1wi6A18 PRO 75 HB2 -0.03 -0.20 -0.01 -0.04 2.28 2.00 1wi6A18 PRO 75 HB3 -0.03 0.15 0.04 -0.04 2.02 2.14 1wi6A18 PRO 75 HG2 -0.04 -0.10 -0.09 -0.04 2.03 1.76 1wi6A18 PRO 75 HG3 -0.04 0.08 -0.03 -0.04 2.03 2.00 1wi6A18 PRO 75 HD2 -0.06 0.03 0.14 -0.04 3.68 3.76 1wi6A18 PRO 75 HD3 -0.05 0.26 0.13 -0.04 3.65 3.95 1wi6A18 GLY 76 H -0.02 0.19 0.15 -0.55 8.43 8.20 1wi6A18 GLY 76 HA2 -0.02 0.18 0.45 -0.51 4.01 4.11 1wi6A18 GLY 76 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 1wi6A18 ASP 77 H -0.03 0.01 -0.43 -0.55 8.40 7.40 1wi6A18 ASP 77 HA -0.03 0.26 0.77 -0.75 4.63 4.87 1wi6A18 ASP 77 HB2 -0.02 0.00 -0.06 -0.04 2.71 2.59 1wi6A18 ASP 77 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.61 1wi6A18 VAL 78 H -0.04 0.39 -0.50 -0.55 8.24 7.53 1wi6A18 VAL 78 HA -0.05 -0.03 0.42 -0.75 4.13 3.72 1wi6A18 VAL 78 HB -0.06 0.04 0.03 -0.04 2.12 2.09 1wi6A18 VAL 78 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.81 1wi6A18 VAL 78 HG23 -0.07 -0.03 -0.18 -0.04 0.95 0.63 1wi6A18 THR 79 H -0.05 0.13 0.24 -0.55 8.28 8.05 1wi6A18 THR 79 HA -0.06 0.28 0.89 -0.75 4.39 4.74 1wi6A18 THR 79 HB -0.04 0.21 -0.06 -0.04 4.32 4.38 1wi6A18 THR 79 HG23 -0.04 -0.06 0.03 -0.04 1.22 1.11 1wi6A18 ASN 80 H -0.06 0.27 0.13 -0.55 8.53 8.32 1wi6A18 ASN 80 HA 0.00 0.09 0.31 -0.75 4.76 4.41 1wi6A18 ASN 80 HB2 -0.00 0.05 0.04 -0.04 2.88 2.93 1wi6A18 ASN 80 HB3 -0.06 0.05 0.13 -0.04 2.79 2.87 1wi6A18 ASN 80 HD21 -0.39 -0.01 -0.23 -0.04 7.03 6.36 1wi6A18 ASN 80 HD22 -0.28 0.04 -0.16 -0.04 7.74 7.30 1wi6A18 GLN 81 H -0.04 0.07 -0.36 -0.55 8.47 7.59 1wi6A18 GLN 81 HA -0.04 0.12 0.40 -0.75 4.36 4.09 1wi6A18 GLN 81 HB2 -0.05 0.01 0.05 -0.04 2.15 2.12 1wi6A18 GLN 81 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 1wi6A18 GLN 81 HG2 -0.02 0.05 -0.04 -0.04 2.40 2.34 1wi6A18 GLN 81 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 1wi6A18 GLN 81 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.85 1wi6A18 GLN 81 HE22 -0.08 0.05 -0.03 -0.04 7.69 7.59 1wi6A18 GLU 82 H -0.02 0.21 -0.28 -0.55 8.60 7.96 1wi6A18 GLU 82 HA -0.02 0.09 0.40 -0.75 4.29 4.01 1wi6A18 GLU 82 HB2 -0.04 -0.07 0.15 -0.04 2.09 2.10 1wi6A18 GLU 82 HB3 -0.05 0.08 0.10 -0.04 1.99 2.08 1wi6A18 GLU 82 HG2 -0.05 0.00 -0.03 -0.04 2.34 2.22 1wi6A18 GLU 82 HG3 -0.06 0.04 -0.14 -0.04 2.34 2.13 1wi6A18 VAL 83 H -0.01 0.30 -0.20 -0.55 8.24 7.78 1wi6A18 VAL 83 HA -0.10 0.10 0.36 -0.75 4.13 3.74 1wi6A18 VAL 83 HB -0.08 0.02 -0.12 -0.04 2.12 1.90 1wi6A18 VAL 83 HG13 -0.09 0.00 -0.12 -0.04 0.97 0.73 1wi6A18 VAL 83 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1wi6A18 HIS 84 H 0.15 0.43 -0.24 -0.55 8.41 8.22 1wi6A18 HIS 84 HA 0.00 0.07 0.29 -0.75 4.63 4.23 1wi6A18 HIS 84 HB2 -0.02 0.03 0.15 -0.04 3.26 3.38 1wi6A18 HIS 84 HB3 -0.00 0.01 -0.09 -0.04 3.20 3.08 1wi6A18 HIS 84 HD2 -0.04 0.11 0.01 -0.04 6.97 7.00 1wi6A18 HIS 84 HE1 0.01 0.04 -0.06 -0.04 7.75 7.69 1wi6A18 ASP 85 H 0.08 0.58 -0.16 -0.55 8.40 8.35 1wi6A18 ASP 85 HA 0.05 0.02 0.40 -0.75 4.63 4.36 1wi6A18 ASP 85 HB2 0.02 0.07 0.13 -0.04 2.71 2.89 1wi6A18 ASP 85 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 1wi6A18 LEU 86 H -0.00 0.37 -0.38 -0.55 8.37 7.81 1wi6A18 LEU 86 HA 0.03 0.03 0.40 -0.75 4.35 4.05 1wi6A18 LEU 86 HB2 -0.11 0.04 0.10 -0.04 1.64 1.63 1wi6A18 LEU 86 HB3 -0.14 0.07 0.12 -0.04 1.64 1.65 1wi6A18 LEU 86 HG -0.48 -0.01 -0.24 -0.04 1.64 0.86 1wi6A18 LEU 86 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 1wi6A18 LEU 86 HD23 -0.66 -0.01 -0.08 -0.04 0.89 0.10 1wi6A18 LEU 87 H 0.03 0.46 -0.36 -0.55 8.37 7.95 1wi6A18 LEU 87 HA 0.38 0.13 0.80 -0.75 4.35 4.91 1wi6A18 LEU 87 HB2 0.03 0.15 0.02 -0.04 1.64 1.80 1wi6A18 LEU 87 HB3 0.14 -0.09 0.08 -0.04 1.64 1.73 1wi6A18 LEU 87 HG 0.28 0.04 -0.26 -0.04 1.64 1.66 1wi6A18 LEU 87 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 1wi6A18 LEU 87 HD23 0.22 -0.02 -0.04 -0.04 0.89 1.01 1wi6A18 SER 88 H 0.09 0.26 -0.51 -0.55 8.46 7.75 1wi6A18 SER 88 HA 0.07 0.06 0.52 -0.75 4.49 4.39 1wi6A18 SER 88 HB2 0.04 -0.07 -0.03 -0.04 3.95 3.85 1wi6A18 SER 88 HB3 0.07 0.03 0.01 -0.04 3.93 4.00 1wi6A18 ASP 89 H 0.01 0.15 -0.08 -0.55 8.40 7.92 1wi6A18 ASP 89 HA -0.10 0.01 0.31 -0.75 4.63 4.10 1wi6A18 ASP 89 HB2 -0.37 -0.01 0.03 -0.04 2.71 2.32 1wi6A18 ASP 89 HB3 -0.46 -0.03 -0.05 -0.04 2.70 2.12 1wi6A18 TYR 90 H 0.06 0.03 -0.69 -0.55 8.29 7.14 1wi6A18 TYR 90 HA 0.02 0.07 0.59 -0.75 4.56 4.48 1wi6A18 TYR 90 HB2 0.03 0.14 -0.12 -0.04 3.06 3.07 1wi6A18 TYR 90 HB3 0.02 -0.21 0.10 -0.04 2.98 2.85 1wi6A18 TYR 90 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.08 1wi6A18 TYR 90 HE2 0.02 0.04 -0.01 -0.04 6.85 6.86 1wi6A18 GLU 91 H 0.17 -0.03 0.13 -0.55 8.60 8.32 1wi6A18 GLU 91 HA 0.07 0.22 0.68 -0.75 4.29 4.50 1wi6A18 GLU 91 HB2 0.07 -0.15 0.23 -0.04 2.09 2.20 1wi6A18 GLU 91 HB3 0.06 0.03 0.00 -0.04 1.99 2.03 1wi6A18 GLU 91 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 1wi6A18 GLU 91 HG3 0.04 0.08 0.00 -0.04 2.34 2.43 1wi6A18 LEU 92 H 0.06 0.30 0.13 -0.55 8.37 8.31 1wi6A18 LEU 92 HA 0.03 0.07 0.58 -0.75 4.35 4.27 1wi6A18 LEU 92 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 1wi6A18 LEU 92 HB3 -0.08 -0.05 -0.10 -0.04 1.64 1.36 1wi6A18 LEU 92 HG 0.02 0.25 -0.09 -0.04 1.64 1.78 1wi6A18 LEU 92 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.54 1wi6A18 LEU 92 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 1wi6A18 LYS 93 H 0.06 0.36 0.23 -0.55 8.42 8.51 1wi6A18 LYS 93 HA 0.07 0.07 0.49 -0.75 4.32 4.20 1wi6A18 LYS 93 HB2 0.08 0.17 0.05 -0.04 1.87 2.13 1wi6A18 LYS 93 HB3 0.08 -0.02 -0.01 -0.04 1.79 1.79 1wi6A18 LYS 93 HG2 0.05 -0.02 -0.12 -0.04 1.46 1.32 1wi6A18 LYS 93 HG3 0.05 0.02 -0.07 -0.04 1.46 1.41 1wi6A18 LYS 93 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 1wi6A18 LYS 93 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 1wi6A18 LYS 93 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 1wi6A18 LYS 93 HE3 0.03 0.00 -0.02 -0.04 2.99 2.97 1wi6A18 TYR 94 H 0.12 0.31 0.09 -0.55 8.29 8.26 1wi6A18 TYR 94 HA 0.06 0.17 0.83 -0.75 4.56 4.86 1wi6A18 TYR 94 HB2 0.03 0.08 -0.09 -0.04 3.06 3.05 1wi6A18 TYR 94 HB3 0.04 -0.07 0.10 -0.04 2.98 3.00 1wi6A18 TYR 94 HD2 0.06 -0.03 -0.02 -0.04 7.15 7.13 1wi6A18 TYR 94 HE2 0.05 0.00 -0.08 -0.04 6.85 6.78 1wi6A18 CYS 95 H -0.00 0.24 0.11 -0.55 8.50 8.29 1wi6A18 CYS 95 HA -0.27 0.16 0.99 -0.75 4.58 4.71 1wi6A18 CYS 95 HB2 -0.03 -0.02 -0.04 -0.04 2.97 2.83 1wi6A18 CYS 95 HB3 -0.14 0.05 -0.14 -0.04 2.97 2.69 1wi6A18 PHE 96 H -0.14 0.36 0.17 -0.55 8.34 8.17 1wi6A18 PHE 96 HA -0.09 0.10 0.84 -0.75 4.62 4.72 1wi6A18 PHE 96 HB2 -0.38 0.03 -0.15 -0.04 3.15 2.61 1wi6A18 PHE 96 HB3 -0.07 0.19 0.20 -0.04 3.06 3.34 1wi6A18 PHE 96 HD2 0.29 -0.08 -0.07 -0.04 7.28 7.38 1wi6A18 PHE 96 HE2 0.22 -0.01 -0.07 -0.04 7.38 7.48 1wi6A18 PHE 96 HZ 0.13 -0.01 -0.06 -0.04 7.32 7.35 1wi6A18 VAL 97 H -0.48 0.24 0.11 -0.55 8.24 7.56 1wi6A18 VAL 97 HA -0.14 0.17 1.03 -0.75 4.13 4.43 1wi6A18 VAL 97 HB -0.17 -0.02 0.10 -0.04 2.12 1.99 1wi6A18 VAL 97 HG13 -0.15 -0.02 -0.29 -0.04 0.97 0.47 1wi6A18 VAL 97 HG23 -0.06 0.01 -0.20 -0.04 0.95 0.66 1wi6A18 ASP 98 H -0.10 0.53 0.22 -0.55 8.40 8.50 1wi6A18 ASP 98 HA -0.28 0.15 1.01 -0.75 4.63 4.76 1wi6A18 ASP 98 HB2 0.22 0.05 -0.04 -0.04 2.71 2.90 1wi6A18 ASP 98 HB3 0.24 0.08 0.17 -0.04 2.70 3.15 1wi6A18 LYS 99 H -0.40 0.23 0.05 -0.55 8.42 7.75 1wi6A18 LYS 99 HA -0.13 0.13 0.41 -0.75 4.32 3.98 1wi6A18 LYS 99 HB2 -0.15 0.11 0.01 -0.04 1.87 1.81 1wi6A18 LYS 99 HB3 -0.21 0.02 0.06 -0.04 1.79 1.61 1wi6A18 LYS 99 HG2 -0.73 -0.10 0.13 -0.04 1.46 0.72 1wi6A18 LYS 99 HG3 -0.39 0.07 -0.10 -0.04 1.46 1.00 1wi6A18 LYS 99 HD2 -0.16 0.01 0.00 -0.04 1.69 1.50 1wi6A18 LYS 99 HD3 -0.14 0.07 -0.01 -0.04 1.68 1.57 1wi6A18 LYS 99 HE2 -0.20 -0.01 0.03 -0.04 2.99 2.77 1wi6A18 LYS 99 HE3 -0.27 -0.02 0.04 -0.04 2.99 2.71 1wi6A18 TYR 100 H -0.73 0.02 -0.06 -0.55 8.29 6.97 1wi6A18 TYR 100 HA 0.01 0.09 0.32 -0.75 4.56 4.22 1wi6A18 TYR 100 HB2 0.04 -0.13 0.09 -0.04 3.06 3.03 1wi6A18 TYR 100 HB3 0.03 0.08 0.03 -0.04 2.98 3.08 1wi6A18 TYR 100 HD2 0.03 0.02 0.04 -0.04 7.15 7.20 1wi6A18 TYR 100 HE2 0.00 0.03 0.04 -0.04 6.85 6.89 1wi6A18 LYS 101 H 0.20 -0.01 -0.17 -0.55 8.42 7.89 1wi6A18 LYS 101 HA 0.10 0.10 0.45 -0.75 4.32 4.21 1wi6A18 LYS 101 HB2 0.14 -0.05 0.05 -0.04 1.87 1.97 1wi6A18 LYS 101 HB3 0.11 0.04 0.02 -0.04 1.79 1.92 1wi6A18 LYS 101 HG2 0.19 -0.10 0.03 -0.04 1.46 1.54 1wi6A18 LYS 101 HG3 0.19 0.01 0.01 -0.04 1.46 1.63 1wi6A18 LYS 101 HD2 0.11 0.02 -0.01 -0.04 1.69 1.77 1wi6A18 LYS 101 HD3 0.09 0.05 0.01 -0.04 1.68 1.80 1wi6A18 LYS 101 HE2 0.10 -0.04 -0.04 -0.04 2.99 2.96 1wi6A18 LYS 101 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 1wi6A18 GLY 102 H 0.03 0.15 -0.22 -0.55 8.43 7.84 1wi6A18 GLY 102 HA2 -0.03 0.07 0.34 -0.51 4.01 3.88 1wi6A18 GLY 102 HA3 -0.00 0.15 0.90 -0.51 4.01 4.55 1wi6A18 THR 103 H -0.00 0.24 0.22 -0.55 8.28 8.19 1wi6A18 THR 103 HA -0.12 0.21 0.85 -0.75 4.39 4.57 1wi6A18 THR 103 HB -0.34 0.19 0.23 -0.04 4.32 4.35 1wi6A18 THR 103 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.98 1wi6A18 ALA 104 H -0.31 0.36 0.22 -0.55 8.40 8.12 1wi6A18 ALA 104 HA -0.04 0.02 0.92 -0.75 4.34 4.49 1wi6A18 ALA 104 HB3 -0.11 0.02 -0.07 -0.04 1.41 1.21 1wi6A18 PHE 105 H 0.35 0.36 0.21 -0.55 8.34 8.71 1wi6A18 PHE 105 HA 0.04 0.29 1.08 -0.75 4.62 5.28 1wi6A18 PHE 105 HB2 0.06 -0.06 0.11 -0.04 3.15 3.22 1wi6A18 PHE 105 HB3 0.02 0.06 0.02 -0.04 3.06 3.12 1wi6A18 PHE 105 HD2 0.17 0.04 -0.02 -0.04 7.28 7.43 1wi6A18 PHE 105 HE2 0.08 0.00 -0.07 -0.04 7.38 7.35 1wi6A18 PHE 105 HZ 0.04 0.02 -0.07 -0.04 7.32 7.26 1wi6A18 VAL 106 H 0.10 0.37 0.24 -0.55 8.24 8.39 1wi6A18 VAL 106 HA -0.08 0.22 0.96 -0.75 4.13 4.47 1wi6A18 VAL 106 HB -0.00 -0.04 0.01 -0.04 2.12 2.04 1wi6A18 VAL 106 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.76 1wi6A18 VAL 106 HG23 -0.08 -0.03 -0.30 -0.04 0.95 0.50 1wi6A18 THR 107 H 0.06 0.45 0.20 -0.55 8.28 8.44 1wi6A18 THR 107 HA 0.08 0.06 0.90 -0.75 4.39 4.69 1wi6A18 THR 107 HB 0.21 -0.07 0.13 -0.04 4.32 4.55 1wi6A18 THR 107 HG23 0.07 0.02 -0.11 -0.04 1.22 1.15 1wi6A18 LEU 108 H 0.03 0.05 0.06 -0.55 8.37 7.95 1wi6A18 LEU 108 HA 0.03 0.25 0.68 -0.75 4.35 4.56 1wi6A18 LEU 108 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.59 1wi6A18 LEU 108 HB3 -0.02 -0.15 0.14 -0.04 1.64 1.57 1wi6A18 LEU 108 HG -0.04 0.05 -0.16 -0.04 1.64 1.44 1wi6A18 LEU 108 HD13 -0.30 -0.02 -0.34 -0.04 0.93 0.23 1wi6A18 LEU 108 HD23 0.03 0.08 -0.06 -0.04 0.89 0.89 1wi6A18 LEU 109 H 0.03 0.08 0.23 -0.55 8.37 8.18 1wi6A18 LEU 109 HA 0.03 0.18 0.61 -0.75 4.35 4.43 1wi6A18 LEU 109 HB2 0.04 0.09 0.15 -0.04 1.64 1.88 1wi6A18 LEU 109 HB3 0.04 -0.14 0.29 -0.04 1.64 1.79 1wi6A18 LEU 109 HG 0.03 -0.04 -0.22 -0.04 1.64 1.36 1wi6A18 LEU 109 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1wi6A18 LEU 109 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 1wi6A18 ASN 110 H 0.02 -0.01 0.17 -0.55 8.53 8.17 1wi6A18 ASN 110 HA 0.01 0.33 0.90 -0.75 4.76 5.25 1wi6A18 ASN 110 HB2 0.02 -0.11 0.12 -0.04 2.88 2.87 1wi6A18 ASN 110 HB3 0.01 -0.07 0.23 -0.04 2.79 2.92 1wi6A18 ASN 110 HD21 0.03 -0.05 0.06 -0.04 7.03 7.03 1wi6A18 ASN 110 HD22 0.02 0.09 0.02 -0.04 7.74 7.84 1wi6A18 GLY 111 H -0.00 0.22 0.21 -0.55 8.43 8.31 1wi6A18 GLY 111 HA2 -0.02 0.16 0.62 -0.51 4.01 4.26 1wi6A18 GLY 111 HA3 -0.01 0.21 0.36 -0.51 4.01 4.06 1wi6A18 GLU 112 H -0.01 0.08 0.04 -0.55 8.60 8.17 1wi6A18 GLU 112 HA -0.02 0.15 0.42 -0.75 4.29 4.08 1wi6A18 GLU 112 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1wi6A18 GLU 112 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 1wi6A18 GLU 112 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 1wi6A18 GLU 112 HG3 0.00 -0.06 0.11 -0.04 2.34 2.35 1wi6A18 GLN 113 H -0.02 0.03 -0.30 -0.55 8.47 7.64 1wi6A18 GLN 113 HA -0.11 0.13 0.38 -0.75 4.36 4.00 1wi6A18 GLN 113 HB2 -0.08 0.03 0.05 -0.04 2.15 2.11 1wi6A18 GLN 113 HB3 -0.27 0.08 0.05 -0.04 2.02 1.83 1wi6A18 GLN 113 HG2 0.17 0.09 0.03 -0.04 2.40 2.65 1wi6A18 GLN 113 HG3 0.05 -0.11 0.08 -0.04 2.39 2.36 1wi6A18 GLN 113 HE21 0.05 -0.34 0.22 -0.04 6.97 6.86 1wi6A18 GLN 113 HE22 0.09 0.08 0.20 -0.04 7.69 8.01 1wi6A18 ALA 114 H -0.10 0.15 -0.39 -0.55 8.40 7.51 1wi6A18 ALA 114 HA -0.16 0.06 0.43 -0.75 4.34 3.91 1wi6A18 ALA 114 HB3 -0.05 0.01 0.14 -0.04 1.41 1.47 1wi6A18 GLU 115 H -0.08 0.55 -0.04 -0.55 8.60 8.48 1wi6A18 GLU 115 HA -0.07 0.05 0.40 -0.75 4.29 3.91 1wi6A18 GLU 115 HB2 -0.04 0.02 0.10 -0.04 2.09 2.12 1wi6A18 GLU 115 HB3 -0.05 0.04 0.19 -0.04 1.99 2.13 1wi6A18 GLU 115 HG2 -0.04 0.01 -0.18 -0.04 2.34 2.09 1wi6A18 GLU 115 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.20 1wi6A18 ALA 116 H -0.11 0.52 -0.14 -0.55 8.40 8.12 1wi6A18 ALA 116 HA -0.08 0.05 0.40 -0.75 4.34 3.95 1wi6A18 ALA 116 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 1wi6A18 ALA 117 H -0.36 0.43 -0.23 -0.55 8.40 7.70 1wi6A18 ALA 117 HA -0.93 0.05 0.43 -0.75 4.34 3.13 1wi6A18 ALA 117 HB3 -0.38 0.03 0.08 -0.04 1.41 1.09 1wi6A18 ILE 118 H -0.23 0.63 -0.13 -0.55 8.25 7.97 1wi6A18 ILE 118 HA 0.01 0.00 0.38 -0.75 4.18 3.82 1wi6A18 ILE 118 HB -0.07 0.07 0.11 -0.04 1.89 1.95 1wi6A18 ILE 118 HG12 0.03 -0.08 -0.06 -0.04 1.49 1.34 1wi6A18 ILE 118 HG13 -0.05 0.15 0.07 -0.04 1.21 1.34 1wi6A18 ILE 118 HG23 -0.03 -0.03 -0.24 -0.04 0.93 0.59 1wi6A18 ILE 118 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.69 1wi6A18 ASN 119 H -0.13 0.62 -0.16 -0.55 8.53 8.31 1wi6A18 ASN 119 HA 0.02 -0.01 0.37 -0.75 4.76 4.39 1wi6A18 ASN 119 HB2 -0.06 0.18 0.15 -0.04 2.88 3.11 1wi6A18 ASN 119 HB3 -0.06 0.03 0.05 -0.04 2.79 2.78 1wi6A18 ASN 119 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 1wi6A18 ASN 119 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.64 1wi6A18 THR 120 H -0.21 0.36 -0.27 -0.55 8.28 7.61 1wi6A18 THR 120 HA -0.01 0.08 0.54 -0.75 4.39 4.25 1wi6A18 THR 120 HB -0.31 0.02 0.14 -0.04 4.32 4.13 1wi6A18 THR 120 HG23 0.08 -0.02 -0.04 -0.04 1.22 1.20 1wi6A18 PHE 121 H -0.34 0.61 0.04 -0.55 8.34 8.10 1wi6A18 PHE 121 HA 0.01 -0.03 0.36 -0.75 4.62 4.21 1wi6A18 PHE 121 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 1wi6A18 PHE 121 HB3 0.00 -0.11 -0.02 -0.04 3.06 2.89 1wi6A18 PHE 121 HD2 -0.00 -0.06 -0.16 -0.04 7.28 7.02 1wi6A18 PHE 121 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 1wi6A18 PHE 121 HZ 0.08 0.07 -0.10 -0.04 7.32 7.33 1wi6A18 HIS 122 H 0.17 0.46 -0.40 -0.55 8.41 8.10 1wi6A18 HIS 122 HA 0.05 -0.11 0.46 -0.75 4.63 4.28 1wi6A18 HIS 122 HB2 0.02 -0.05 0.11 -0.04 3.26 3.31 1wi6A18 HIS 122 HB3 0.01 0.15 0.10 -0.04 3.20 3.40 1wi6A18 HIS 122 HD2 0.00 0.02 -0.04 -0.04 6.97 6.90 1wi6A18 HIS 122 HE1 0.01 -0.03 0.11 -0.04 7.75 7.80 1wi6A18 GLN 123 H -0.70 0.06 0.26 -0.55 8.47 7.55 1wi6A18 GLN 123 HA -0.34 -0.02 0.42 -0.75 4.36 3.66 1wi6A18 GLN 123 HB2 -0.22 -0.07 0.22 -0.04 2.15 2.03 1wi6A18 GLN 123 HB3 -0.74 -0.08 0.02 -0.04 2.02 1.17 1wi6A18 GLN 123 HG2 -0.16 0.05 -0.46 -0.04 2.40 1.78 1wi6A18 GLN 123 HG3 -0.11 0.18 0.03 -0.04 2.39 2.45 1wi6A18 GLN 123 HE21 -0.02 0.15 0.02 -0.04 6.97 7.08 1wi6A18 GLN 123 HE22 -0.01 -0.11 0.02 -0.04 7.69 7.55 1wi6A18 SER 124 H -0.06 0.08 -0.41 -0.55 8.46 7.52 1wi6A18 SER 124 HA -0.02 0.12 0.88 -0.75 4.49 4.72 1wi6A18 SER 124 HB2 0.03 -0.16 0.12 -0.04 3.95 3.90 1wi6A18 SER 124 HB3 0.06 0.35 -0.07 -0.04 3.93 4.22 1wi6A18 ARG 125 H -0.01 0.21 0.22 -0.55 8.46 8.33 1wi6A18 ARG 125 HA -0.01 0.23 0.95 -0.75 4.34 4.75 1wi6A18 ARG 125 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 1wi6A18 ARG 125 HB3 -0.01 -0.11 -0.01 -0.04 1.80 1.62 1wi6A18 ARG 125 HG2 -0.02 0.08 0.05 -0.04 1.67 1.74 1wi6A18 ARG 125 HG3 -0.02 0.02 -0.33 -0.04 1.67 1.29 1wi6A18 ARG 125 HD2 -0.01 -0.06 -0.10 -0.04 3.22 3.00 1wi6A18 ARG 125 HD3 -0.01 -0.03 -0.26 -0.04 3.22 2.88 1wi6A18 LEU 126 H -0.02 0.50 0.12 -0.55 8.37 8.43 1wi6A18 LEU 126 HA -0.01 0.09 0.86 -0.75 4.35 4.54 1wi6A18 LEU 126 HB2 -0.03 0.08 -0.13 -0.04 1.64 1.52 1wi6A18 LEU 126 HB3 -0.03 0.08 0.02 -0.04 1.64 1.68 1wi6A18 LEU 126 HG -0.02 -0.01 -0.31 -0.04 1.64 1.25 1wi6A18 LEU 126 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1wi6A18 LEU 126 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 1wi6A18 ARG 127 H -0.01 0.17 0.11 -0.55 8.46 8.17 1wi6A18 ARG 127 HA -0.01 0.02 0.33 -0.75 4.34 3.93 1wi6A18 ARG 127 HB2 -0.02 0.24 -0.10 -0.04 1.90 1.98 1wi6A18 ARG 127 HB3 -0.01 0.02 0.19 -0.04 1.80 1.95 1wi6A18 ARG 127 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1wi6A18 ARG 127 HG3 -0.02 -0.04 -0.07 -0.04 1.67 1.50 1wi6A18 ARG 127 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1wi6A18 ARG 127 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1wi6A18 GLU 128 H -0.01 0.05 -0.08 -0.55 8.60 8.01 1wi6A18 GLU 128 HA -0.01 0.01 0.22 -0.75 4.29 3.76 1wi6A18 GLU 128 HB2 -0.01 0.00 0.15 -0.04 2.09 2.20 1wi6A18 GLU 128 HB3 -0.01 -0.06 -0.04 -0.04 1.99 1.84 1wi6A18 GLU 128 HG2 -0.01 -0.11 -0.52 -0.04 2.34 1.66 1wi6A18 GLU 128 HG3 -0.01 0.18 0.13 -0.04 2.34 2.61 1wi6A18 ARG 129 H -0.01 -0.03 -0.53 -0.55 8.46 7.34 1wi6A18 ARG 129 HA -0.01 0.14 0.85 -0.75 4.34 4.56 1wi6A18 ARG 129 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.86 1wi6A18 ARG 129 HB3 -0.01 0.15 -0.16 -0.04 1.80 1.74 1wi6A18 ARG 129 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1wi6A18 ARG 129 HG3 -0.02 -0.39 -0.04 -0.04 1.67 1.18 1wi6A18 ARG 129 HD2 -0.02 -0.04 -0.40 -0.04 3.22 2.71 1wi6A18 ARG 129 HD3 -0.01 0.06 -0.45 -0.04 3.22 2.77 1wi6A18 GLU 130 H -0.01 0.14 0.14 -0.55 8.60 8.32 1wi6A18 GLU 130 HA -0.01 0.11 0.72 -0.75 4.29 4.36 1wi6A18 GLU 130 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.08 1wi6A18 GLU 130 HB3 -0.00 -0.02 0.14 -0.04 1.99 2.07 1wi6A18 GLU 130 HG2 0.00 0.05 -0.25 -0.04 2.34 2.10 1wi6A18 GLU 130 HG3 -0.01 0.03 0.02 -0.04 2.34 2.35 1wi6A18 LEU 131 H -0.01 0.40 0.36 -0.55 8.37 8.57 1wi6A18 LEU 131 HA -0.01 0.32 1.03 -0.75 4.35 4.93 1wi6A18 LEU 131 HB2 -0.00 0.19 0.03 -0.04 1.64 1.81 1wi6A18 LEU 131 HB3 -0.01 -0.05 -0.05 -0.04 1.64 1.49 1wi6A18 LEU 131 HG -0.02 -0.06 -0.25 -0.04 1.64 1.27 1wi6A18 LEU 131 HD13 -0.02 -0.03 -0.47 -0.04 0.93 0.37 1wi6A18 LEU 131 HD23 -0.04 0.06 -0.07 -0.04 0.89 0.80 1wi6A18 SER 132 H 0.01 0.55 0.32 -0.55 8.46 8.79 1wi6A18 SER 132 HA 0.08 0.12 1.03 -0.75 4.49 4.97 1wi6A18 SER 132 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1wi6A18 SER 132 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.88 1wi6A18 VAL 133 H 0.18 0.17 0.22 -0.55 8.24 8.27 1wi6A18 VAL 133 HA 0.05 0.45 1.17 -0.75 4.13 5.05 1wi6A18 VAL 133 HB 0.19 -0.02 -0.00 -0.04 2.12 2.25 1wi6A18 VAL 133 HG13 0.13 -0.02 -0.03 -0.04 0.97 1.01 1wi6A18 VAL 133 HG23 0.13 -0.00 -0.36 -0.04 0.95 0.68 1wi6A18 GLN 134 H 0.03 0.59 0.36 -0.55 8.47 8.89 1wi6A18 GLN 134 HA -0.04 0.09 0.63 -0.75 4.36 4.28 1wi6A18 GLN 134 HB2 -0.02 -0.05 0.10 -0.04 2.15 2.14 1wi6A18 GLN 134 HB3 -0.01 0.05 -0.26 -0.04 2.02 1.76 1wi6A18 GLN 134 HG2 0.02 -0.03 -0.11 -0.04 2.40 2.25 1wi6A18 GLN 134 HG3 0.03 0.24 -0.28 -0.04 2.39 2.34 1wi6A18 GLN 134 HE21 0.02 -0.01 -0.26 -0.04 6.97 6.69 1wi6A18 GLN 134 HE22 0.03 -0.02 -0.13 -0.04 7.69 7.53 1wi6A18 LEU 135 H -0.02 0.09 0.11 -0.55 8.37 8.01 1wi6A18 LEU 135 HA 0.01 0.11 0.47 -0.75 4.35 4.18 1wi6A18 LEU 135 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.60 1wi6A18 LEU 135 HB3 -0.00 0.11 -0.05 -0.04 1.64 1.66 1wi6A18 LEU 135 HG -0.03 -0.05 0.03 -0.04 1.64 1.55 1wi6A18 LEU 135 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 1wi6A18 LEU 135 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 1wi6A18 GLN 136 H 0.04 0.30 -0.09 -0.55 8.47 8.16 1wi6A18 GLN 136 HA 0.10 0.10 0.39 -0.75 4.36 4.20 1wi6A18 GLN 136 HB2 0.15 0.05 -0.12 -0.04 2.15 2.19 1wi6A18 GLN 136 HB3 0.07 -0.11 -0.13 -0.04 2.02 1.81 1wi6A18 GLN 136 HG2 0.04 0.06 -0.20 -0.04 2.40 2.25 1wi6A18 GLN 136 HG3 0.04 0.14 -0.13 -0.04 2.39 2.40 1wi6A18 GLN 136 HE21 0.29 0.05 -0.01 -0.04 6.97 7.25 1wi6A18 GLN 136 HE22 0.16 -0.10 -0.05 -0.04 7.69 7.66 1wi6A18 PRO 137 HA 0.01 0.14 0.43 -0.51 4.44 4.51 1wi6A18 PRO 137 HB2 -0.01 -0.13 -0.04 -0.04 2.28 2.06 1wi6A18 PRO 137 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1wi6A18 PRO 137 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.95 1wi6A18 PRO 137 HG3 0.03 0.05 0.03 -0.04 2.03 2.09 1wi6A18 PRO 137 HD2 0.09 0.06 0.15 -0.04 3.68 3.94 1wi6A18 PRO 137 HD3 0.08 0.21 0.15 -0.04 3.65 4.05 1wi6A18 THR 138 H -0.01 0.30 0.25 -0.55 8.28 8.28 1wi6A18 THR 138 HA -0.02 0.18 0.78 -0.75 4.39 4.58 1wi6A18 THR 138 HB -0.01 0.19 0.09 -0.04 4.32 4.54 1wi6A18 THR 138 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.10 1wi6A18 ASP 139 H -0.02 0.13 0.08 -0.55 8.40 8.05 1wi6A18 ASP 139 HA -0.03 0.20 0.86 -0.75 4.63 4.91 1wi6A18 ASP 139 HB2 -0.02 0.04 -0.02 -0.04 2.71 2.67 1wi6A18 ASP 139 HB3 -0.01 0.00 0.12 -0.04 2.70 2.77 1wi6A18 ALA 140 H -0.04 0.15 -0.45 -0.55 8.40 7.52 1wi6A18 ALA 140 HA -0.02 0.03 0.27 -0.75 4.34 3.87 1wi6A18 ALA 140 HB3 -0.05 -0.00 -0.03 -0.04 1.41 1.29 1wi6A18 LEU 141 H -0.05 0.02 -0.31 -0.55 8.37 7.48 1wi6A18 LEU 141 HA -0.04 -0.06 0.30 -0.75 4.35 3.79 1wi6A18 LEU 141 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.57 1wi6A18 LEU 141 HB3 -0.04 0.02 -0.10 -0.04 1.64 1.49 1wi6A18 LEU 141 HG -0.07 -0.06 -0.01 -0.04 1.64 1.46 1wi6A18 LEU 141 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.81 1wi6A18 LEU 141 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.75 1wi6A18 LEU 142 H -0.02 0.04 0.17 -0.55 8.37 8.01 1wi6A18 LEU 142 HA -0.01 0.17 0.70 -0.75 4.35 4.46 1wi6A18 LEU 142 HB2 -0.01 -0.07 0.22 -0.04 1.64 1.75 1wi6A18 LEU 142 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1wi6A18 LEU 142 HG -0.01 0.24 0.06 -0.04 1.64 1.90 1wi6A18 LEU 142 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 1wi6A18 LEU 142 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1wi6A18 CYS 143 H -0.01 0.38 0.15 -0.55 8.50 8.47 1wi6A18 CYS 143 HA -0.01 0.02 0.61 -0.75 4.58 4.44 1wi6A18 CYS 143 HB2 -0.01 0.00 0.02 -0.04 2.97 2.94 1wi6A18 CYS 143 HB3 -0.02 0.02 -0.33 -0.04 2.97 2.60 1wi6A18 SER 144 H -0.01 0.09 0.11 -0.55 8.46 8.10 1wi6A18 SER 144 HA -0.01 0.06 0.45 -0.75 4.49 4.24 1wi6A18 SER 144 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 1wi6A18 SER 144 HB3 -0.01 0.01 0.09 -0.04 3.93 3.99 1wi6A18 GLY 145 H -0.01 0.08 0.05 -0.55 8.43 8.02 1wi6A18 GLY 145 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1wi6A18 GLY 145 HA3 -0.01 0.17 0.54 -0.51 4.01 4.20 1wi6A18 PRO 146 HA -0.01 0.13 0.45 -0.51 4.44 4.50 1wi6A18 PRO 146 HB2 -0.00 0.06 0.01 -0.04 2.28 2.30 1wi6A18 PRO 146 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1wi6A18 PRO 146 HG2 -0.00 0.06 0.04 -0.04 2.03 2.08 1wi6A18 PRO 146 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1wi6A18 PRO 146 HD2 -0.01 0.14 0.17 -0.04 3.68 3.94 1wi6A18 PRO 146 HD3 -0.01 0.04 0.18 -0.04 3.65 3.82 1wi6A18 SER 147 H -0.01 0.06 -0.40 -0.55 8.46 7.57 1wi6A18 SER 147 HA -0.01 0.21 0.81 -0.75 4.49 4.75 1wi6A18 SER 147 HB2 -0.01 -0.03 -0.15 -0.04 3.95 3.73 1wi6A18 SER 147 HB3 -0.01 -0.06 0.12 -0.04 3.93 3.95 1wi6A18 SER 148 H -0.01 0.22 -0.10 -0.55 8.46 8.02 1wi6A18 SER 148 HA -0.01 0.02 0.48 -0.75 4.49 4.22 1wi6A18 SER 148 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 1wi6A18 SER 148 HB3 -0.01 -0.00 0.18 -0.04 3.93 4.06 1wi6A18 GLY 149 H -0.01 0.23 0.18 -0.55 8.43 8.28 1wi6A18 GLY 149 HA2 -0.01 0.03 0.18 -0.51 4.01 3.71 1wi6A18 GLY 149 HA3 -0.01 0.11 0.26 -0.51 4.01 3.85