============================================================================= 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 5.187 9.297 -6.903 -99.200 -91.000 TYR 29 0.840 -7.156 6.537 -6.986 -99.200 -91.000 TYR 33 0.840 5.192 9.539 3.370 -99.200 -91.000 PHE 35 1.000 9.645 5.477 3.428 -99.200 -91.000 TYR 39 0.840 16.306 -0.510 2.868 -99.200 -91.000 PHE 44 1.000 4.618 0.387 5.279 -99.200 -91.000 PHE 60 1.000 -3.463 0.204 -6.160 -99.200 -91.000 HIS 61 0.900 -7.888 -8.093 -1.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi6A13 GLY 62 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.62 1wi6A13 GLY 62 HA3 -0.00 -0.08 0.11 -0.51 4.01 3.52 1wi6A13 SER 63 H -0.00 0.02 0.09 -0.55 8.46 8.02 1wi6A13 SER 63 HA -0.00 0.26 0.79 -0.75 4.49 4.79 1wi6A13 SER 63 HB2 -0.00 -0.08 0.12 -0.04 3.95 3.94 1wi6A13 SER 63 HB3 -0.00 0.05 0.01 -0.04 3.93 3.94 1wi6A13 SER 64 H -0.00 -0.00 0.11 -0.55 8.46 8.01 1wi6A13 SER 64 HA -0.00 0.05 0.36 -0.75 4.49 4.14 1wi6A13 SER 64 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.03 1wi6A13 SER 64 HB3 -0.00 0.04 0.08 -0.04 3.93 4.00 1wi6A13 GLY 65 H -0.00 -0.01 -0.45 -0.55 8.43 7.42 1wi6A13 GLY 65 HA2 -0.01 0.09 0.22 -0.51 4.01 3.80 1wi6A13 GLY 65 HA3 -0.01 0.11 0.61 -0.51 4.01 4.22 1wi6A13 SER 66 H -0.01 0.20 0.09 -0.55 8.46 8.20 1wi6A13 SER 66 HA 0.00 0.09 0.80 -0.75 4.49 4.62 1wi6A13 SER 66 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 1wi6A13 SER 66 HB3 0.01 -0.03 0.08 -0.04 3.93 3.94 1wi6A13 SER 67 H 0.01 0.10 0.14 -0.55 8.46 8.16 1wi6A13 SER 67 HA -0.01 0.09 0.62 -0.75 4.49 4.45 1wi6A13 SER 67 HB2 0.02 -0.06 -0.15 -0.04 3.95 3.71 1wi6A13 SER 67 HB3 0.01 -0.01 -0.23 -0.04 3.93 3.66 1wi6A13 GLY 68 H 0.04 -0.02 0.12 -0.55 8.43 8.02 1wi6A13 GLY 68 HA2 0.08 0.24 0.63 -0.51 4.01 4.45 1wi6A13 GLY 68 HA3 0.08 -0.00 0.35 -0.51 4.01 3.92 1wi6A13 ILE 69 H 0.11 0.34 0.40 -0.55 8.25 8.56 1wi6A13 ILE 69 HA 0.06 0.23 0.92 -0.75 4.18 4.64 1wi6A13 ILE 69 HB 0.06 0.02 0.05 -0.04 1.89 1.97 1wi6A13 ILE 69 HG12 0.08 -0.01 -0.05 -0.04 1.49 1.47 1wi6A13 ILE 69 HG13 0.06 0.01 0.25 -0.04 1.21 1.49 1wi6A13 ILE 69 HG23 0.03 0.06 -0.13 -0.04 0.93 0.84 1wi6A13 ILE 69 HD13 -0.00 -0.02 -0.21 -0.04 0.88 0.60 1wi6A13 LEU 70 H 0.04 0.60 0.25 -0.55 8.37 8.71 1wi6A13 LEU 70 HA -0.21 0.16 1.02 -0.75 4.35 4.56 1wi6A13 LEU 70 HB2 0.21 -0.02 -0.12 -0.04 1.64 1.67 1wi6A13 LEU 70 HB3 0.06 0.05 -0.04 -0.04 1.64 1.67 1wi6A13 LEU 70 HG -0.03 -0.02 -0.39 -0.04 1.64 1.16 1wi6A13 LEU 70 HD13 -0.27 -0.01 -0.06 -0.04 0.93 0.55 1wi6A13 LEU 70 HD23 0.12 -0.00 -0.11 -0.04 0.89 0.86 1wi6A13 ILE 71 H -0.31 0.25 0.24 -0.55 8.25 7.88 1wi6A13 ILE 71 HA -0.06 0.48 1.10 -0.75 4.18 4.95 1wi6A13 ILE 71 HB -0.18 -0.16 0.15 -0.04 1.89 1.66 1wi6A13 ILE 71 HG12 -0.06 0.12 -0.05 -0.04 1.49 1.46 1wi6A13 ILE 71 HG13 -0.07 -0.10 -0.24 -0.04 1.21 0.76 1wi6A13 ILE 71 HG23 -0.10 0.01 -0.18 -0.04 0.93 0.62 1wi6A13 ILE 71 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.55 1wi6A13 ARG 72 H -0.05 0.47 0.32 -0.55 8.46 8.64 1wi6A13 ARG 72 HA -0.07 0.21 1.00 -0.75 4.34 4.72 1wi6A13 ARG 72 HB2 -0.02 -0.06 0.13 -0.04 1.90 1.91 1wi6A13 ARG 72 HB3 -0.02 0.01 0.04 -0.04 1.80 1.80 1wi6A13 ARG 72 HG2 -0.04 0.11 -0.19 -0.04 1.67 1.52 1wi6A13 ARG 72 HG3 -0.02 -0.01 -0.34 -0.04 1.67 1.25 1wi6A13 ARG 72 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.08 1wi6A13 ARG 72 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.10 1wi6A13 GLY 73 H -0.04 0.32 0.24 -0.55 8.43 8.40 1wi6A13 GLY 73 HA2 -0.03 -0.01 0.43 -0.51 4.01 3.90 1wi6A13 GLY 73 HA3 -0.03 0.16 0.75 -0.51 4.01 4.38 1wi6A13 LEU 74 H -0.05 0.21 0.22 -0.55 8.37 8.21 1wi6A13 LEU 74 HA -0.07 0.19 0.78 -0.75 4.35 4.49 1wi6A13 LEU 74 HB2 -0.07 -0.03 -0.10 -0.04 1.64 1.40 1wi6A13 LEU 74 HB3 -0.08 -0.03 -0.06 -0.04 1.64 1.43 1wi6A13 LEU 74 HG -0.10 0.07 -0.41 -0.04 1.64 1.16 1wi6A13 LEU 74 HD13 -0.13 -0.05 -0.66 -0.04 0.93 0.06 1wi6A13 LEU 74 HD23 -0.11 -0.00 -0.19 -0.04 0.89 0.55 1wi6A13 PRO 75 HA -0.03 0.16 0.41 -0.51 4.44 4.46 1wi6A13 PRO 75 HB2 -0.04 -0.19 -0.01 -0.04 2.28 2.00 1wi6A13 PRO 75 HB3 -0.04 0.14 0.05 -0.04 2.02 2.13 1wi6A13 PRO 75 HG2 -0.06 -0.11 -0.05 -0.04 2.03 1.77 1wi6A13 PRO 75 HG3 -0.05 0.09 -0.02 -0.04 2.03 2.01 1wi6A13 PRO 75 HD2 -0.07 0.06 0.14 -0.04 3.68 3.76 1wi6A13 PRO 75 HD3 -0.06 0.26 0.13 -0.04 3.65 3.94 1wi6A13 GLY 76 H -0.03 0.19 0.15 -0.55 8.43 8.20 1wi6A13 GLY 76 HA2 -0.03 0.18 0.46 -0.51 4.01 4.10 1wi6A13 GLY 76 HA3 -0.02 0.05 0.35 -0.51 4.01 3.88 1wi6A13 ASP 77 H -0.04 -0.01 -0.56 -0.55 8.40 7.25 1wi6A13 ASP 77 HA -0.03 0.26 0.78 -0.75 4.63 4.88 1wi6A13 ASP 77 HB2 -0.03 -0.02 -0.02 -0.04 2.71 2.59 1wi6A13 ASP 77 HB3 -0.03 -0.01 0.11 -0.04 2.70 2.73 1wi6A13 VAL 78 H -0.06 0.39 -0.39 -0.55 8.24 7.63 1wi6A13 VAL 78 HA -0.06 -0.03 0.39 -0.75 4.13 3.67 1wi6A13 VAL 78 HB -0.08 0.02 0.04 -0.04 2.12 2.06 1wi6A13 VAL 78 HG13 -0.09 0.01 -0.05 -0.04 0.97 0.80 1wi6A13 VAL 78 HG23 -0.10 -0.02 -0.22 -0.04 0.95 0.56 1wi6A13 THR 79 H -0.06 0.12 0.26 -0.55 8.28 8.05 1wi6A13 THR 79 HA -0.07 0.28 0.88 -0.75 4.39 4.72 1wi6A13 THR 79 HB -0.04 0.21 -0.06 -0.04 4.32 4.39 1wi6A13 THR 79 HG23 -0.03 -0.05 0.04 -0.04 1.22 1.14 1wi6A13 ASN 80 H -0.05 0.26 0.13 -0.55 8.53 8.33 1wi6A13 ASN 80 HA -0.05 0.09 0.30 -0.75 4.76 4.35 1wi6A13 ASN 80 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 1wi6A13 ASN 80 HB3 0.14 0.06 -0.03 -0.04 2.79 2.92 1wi6A13 ASN 80 HD21 0.03 0.02 -0.07 -0.04 7.03 6.97 1wi6A13 ASN 80 HD22 -0.08 0.01 -0.03 -0.04 7.74 7.60 1wi6A13 GLN 81 H 0.01 0.07 -0.36 -0.55 8.47 7.65 1wi6A13 GLN 81 HA 0.07 0.12 0.39 -0.75 4.36 4.19 1wi6A13 GLN 81 HB2 -0.00 0.01 0.05 -0.04 2.15 2.17 1wi6A13 GLN 81 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.97 1wi6A13 GLN 81 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.36 1wi6A13 GLN 81 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.35 1wi6A13 GLN 81 HE21 -0.01 -0.06 0.04 -0.04 6.97 6.90 1wi6A13 GLN 81 HE22 -0.08 0.05 -0.02 -0.04 7.69 7.59 1wi6A13 GLU 82 H -0.02 0.21 -0.29 -0.55 8.60 7.95 1wi6A13 GLU 82 HA -0.02 0.09 0.39 -0.75 4.29 3.99 1wi6A13 GLU 82 HB2 -0.05 -0.14 0.18 -0.04 2.09 2.04 1wi6A13 GLU 82 HB3 -0.07 0.07 0.03 -0.04 1.99 1.98 1wi6A13 GLU 82 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 1wi6A13 GLU 82 HG3 -0.07 0.05 -0.07 -0.04 2.34 2.20 1wi6A13 VAL 83 H -0.06 0.28 -0.22 -0.55 8.24 7.69 1wi6A13 VAL 83 HA -0.14 0.11 0.37 -0.75 4.13 3.71 1wi6A13 VAL 83 HB -0.17 0.02 -0.11 -0.04 2.12 1.81 1wi6A13 VAL 83 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 1wi6A13 VAL 83 HG23 -0.16 -0.01 -0.02 -0.04 0.95 0.72 1wi6A13 HIS 84 H 0.04 0.41 -0.24 -0.55 8.41 8.08 1wi6A13 HIS 84 HA 0.01 0.06 0.29 -0.75 4.63 4.23 1wi6A13 HIS 84 HB2 -0.02 0.02 0.15 -0.04 3.26 3.37 1wi6A13 HIS 84 HB3 0.00 0.02 -0.09 -0.04 3.20 3.09 1wi6A13 HIS 84 HD2 -0.03 0.02 -0.16 -0.04 6.97 6.76 1wi6A13 HIS 84 HE1 0.02 0.04 -0.06 -0.04 7.75 7.71 1wi6A13 ASP 85 H 0.08 0.55 -0.17 -0.55 8.40 8.30 1wi6A13 ASP 85 HA 0.05 0.03 0.38 -0.75 4.63 4.34 1wi6A13 ASP 85 HB2 0.02 0.07 0.12 -0.04 2.71 2.89 1wi6A13 ASP 85 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 1wi6A13 LEU 86 H -0.01 0.34 -0.41 -0.55 8.37 7.74 1wi6A13 LEU 86 HA 0.02 0.03 0.40 -0.75 4.35 4.05 1wi6A13 LEU 86 HB2 -0.14 0.03 0.09 -0.04 1.64 1.58 1wi6A13 LEU 86 HB3 -0.16 0.09 0.11 -0.04 1.64 1.65 1wi6A13 LEU 86 HG -0.52 -0.01 -0.23 -0.04 1.64 0.84 1wi6A13 LEU 86 HD13 -0.13 -0.00 0.03 -0.04 0.93 0.79 1wi6A13 LEU 86 HD23 -0.75 -0.01 -0.07 -0.04 0.89 0.02 1wi6A13 LEU 87 H 0.06 0.45 -0.35 -0.55 8.37 7.99 1wi6A13 LEU 87 HA 0.37 0.14 0.85 -0.75 4.35 4.96 1wi6A13 LEU 87 HB2 0.07 0.15 0.05 -0.04 1.64 1.88 1wi6A13 LEU 87 HB3 0.19 -0.11 0.15 -0.04 1.64 1.82 1wi6A13 LEU 87 HG 0.40 0.05 -0.22 -0.04 1.64 1.83 1wi6A13 LEU 87 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 1wi6A13 LEU 87 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.96 1wi6A13 SER 88 H 0.11 0.37 -0.54 -0.55 8.46 7.85 1wi6A13 SER 88 HA 0.10 0.09 0.56 -0.75 4.49 4.49 1wi6A13 SER 88 HB2 0.07 0.07 0.18 -0.04 3.95 4.22 1wi6A13 SER 88 HB3 0.04 -0.01 0.07 -0.04 3.93 4.00 1wi6A13 ASP 89 H 0.12 -0.03 -0.83 -0.55 8.40 7.11 1wi6A13 ASP 89 HA -0.10 0.20 0.86 -0.75 4.63 4.83 1wi6A13 ASP 89 HB2 -0.25 0.01 -0.01 -0.04 2.71 2.41 1wi6A13 ASP 89 HB3 -0.49 -0.04 -0.02 -0.04 2.70 2.11 1wi6A13 TYR 90 H 0.20 0.12 -0.08 -0.55 8.29 7.98 1wi6A13 TYR 90 HA 0.02 0.18 0.84 -0.75 4.56 4.86 1wi6A13 TYR 90 HB2 0.04 0.09 -0.06 -0.04 3.06 3.09 1wi6A13 TYR 90 HB3 0.02 -0.17 0.12 -0.04 2.98 2.92 1wi6A13 TYR 90 HD2 0.03 -0.05 0.01 -0.04 7.15 7.10 1wi6A13 TYR 90 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 1wi6A13 GLU 91 H 0.17 0.03 0.13 -0.55 8.60 8.39 1wi6A13 GLU 91 HA 0.09 0.18 0.58 -0.75 4.29 4.38 1wi6A13 GLU 91 HB2 0.08 -0.13 0.23 -0.04 2.09 2.23 1wi6A13 GLU 91 HB3 0.07 0.03 -0.00 -0.04 1.99 2.04 1wi6A13 GLU 91 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 1wi6A13 GLU 91 HG3 0.05 0.08 -0.02 -0.04 2.34 2.42 1wi6A13 LEU 92 H 0.10 0.28 0.12 -0.55 8.37 8.32 1wi6A13 LEU 92 HA 0.07 0.10 0.63 -0.75 4.35 4.39 1wi6A13 LEU 92 HB2 0.13 0.02 0.14 -0.04 1.64 1.88 1wi6A13 LEU 92 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.52 1wi6A13 LEU 92 HG 0.10 0.16 -0.10 -0.04 1.64 1.76 1wi6A13 LEU 92 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1wi6A13 LEU 92 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1wi6A13 LYS 93 H 0.08 0.33 0.15 -0.55 8.42 8.43 1wi6A13 LYS 93 HA 0.09 0.05 0.41 -0.75 4.32 4.11 1wi6A13 LYS 93 HB2 0.09 0.16 -0.00 -0.04 1.87 2.08 1wi6A13 LYS 93 HB3 0.09 -0.02 -0.05 -0.04 1.79 1.76 1wi6A13 LYS 93 HG2 0.06 -0.07 -0.11 -0.04 1.46 1.30 1wi6A13 LYS 93 HG3 0.05 0.03 -0.05 -0.04 1.46 1.44 1wi6A13 LYS 93 HD2 0.04 0.00 -0.00 -0.04 1.69 1.69 1wi6A13 LYS 93 HD3 0.06 0.03 0.02 -0.04 1.68 1.75 1wi6A13 LYS 93 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 1wi6A13 LYS 93 HE3 0.05 -0.05 -0.05 -0.04 2.99 2.89 1wi6A13 TYR 94 H 0.14 0.38 0.04 -0.55 8.29 8.30 1wi6A13 TYR 94 HA 0.06 0.16 0.76 -0.75 4.56 4.78 1wi6A13 TYR 94 HB2 0.03 0.08 -0.13 -0.04 3.06 3.00 1wi6A13 TYR 94 HB3 0.03 -0.08 0.07 -0.04 2.98 2.97 1wi6A13 TYR 94 HD2 0.04 -0.02 -0.03 -0.04 7.15 7.11 1wi6A13 TYR 94 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 1wi6A13 CYS 95 H -0.12 0.24 0.10 -0.55 8.50 8.17 1wi6A13 CYS 95 HA -0.28 0.15 0.99 -0.75 4.58 4.68 1wi6A13 CYS 95 HB2 -0.31 -0.02 -0.07 -0.04 2.97 2.53 1wi6A13 CYS 95 HB3 -0.29 0.05 -0.14 -0.04 2.97 2.55 1wi6A13 PHE 96 H -0.18 0.38 0.19 -0.55 8.34 8.18 1wi6A13 PHE 96 HA -0.15 0.10 0.83 -0.75 4.62 4.64 1wi6A13 PHE 96 HB2 -0.54 -0.01 -0.19 -0.04 3.15 2.37 1wi6A13 PHE 96 HB3 -0.04 0.09 0.12 -0.04 3.06 3.19 1wi6A13 PHE 96 HD2 0.15 0.01 -0.03 -0.04 7.28 7.36 1wi6A13 PHE 96 HE2 0.12 -0.00 -0.04 -0.04 7.38 7.41 1wi6A13 PHE 96 HZ 0.10 -0.00 -0.02 -0.04 7.32 7.36 1wi6A13 VAL 97 H -0.65 0.22 0.11 -0.55 8.24 7.38 1wi6A13 VAL 97 HA -0.20 0.15 0.99 -0.75 4.13 4.31 1wi6A13 VAL 97 HB -0.25 -0.04 0.06 -0.04 2.12 1.85 1wi6A13 VAL 97 HG13 -0.19 0.00 -0.35 -0.04 0.97 0.39 1wi6A13 VAL 97 HG23 -0.15 0.04 -0.32 -0.04 0.95 0.48 1wi6A13 ASP 98 H -0.15 0.44 0.25 -0.55 8.40 8.39 1wi6A13 ASP 98 HA -0.32 0.11 0.95 -0.75 4.63 4.63 1wi6A13 ASP 98 HB2 0.14 0.10 0.05 -0.04 2.71 2.97 1wi6A13 ASP 98 HB3 0.10 -0.17 0.05 -0.04 2.70 2.64 1wi6A13 LYS 99 H -0.45 0.24 0.05 -0.55 8.42 7.71 1wi6A13 LYS 99 HA -0.16 0.13 0.37 -0.75 4.32 3.91 1wi6A13 LYS 99 HB2 -0.15 0.08 0.02 -0.04 1.87 1.78 1wi6A13 LYS 99 HB3 -0.23 0.07 0.06 -0.04 1.79 1.65 1wi6A13 LYS 99 HG2 -0.73 -0.04 0.14 -0.04 1.46 0.78 1wi6A13 LYS 99 HG3 -0.53 0.02 -0.04 -0.04 1.46 0.87 1wi6A13 LYS 99 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.56 1wi6A13 LYS 99 HD3 -0.11 0.06 -0.01 -0.04 1.68 1.58 1wi6A13 LYS 99 HE2 -0.16 0.04 0.02 -0.04 2.99 2.86 1wi6A13 LYS 99 HE3 -0.26 -0.02 0.05 -0.04 2.99 2.72 1wi6A13 TYR 100 H -0.76 0.05 -0.09 -0.55 8.29 6.94 1wi6A13 TYR 100 HA 0.00 0.11 0.38 -0.75 4.56 4.30 1wi6A13 TYR 100 HB2 0.04 -0.05 0.07 -0.04 3.06 3.08 1wi6A13 TYR 100 HB3 0.02 0.07 0.05 -0.04 2.98 3.08 1wi6A13 TYR 100 HD2 0.03 0.03 0.04 -0.04 7.15 7.21 1wi6A13 TYR 100 HE2 0.02 0.03 0.04 -0.04 6.85 6.90 1wi6A13 LYS 101 H 0.14 0.04 -0.24 -0.55 8.42 7.81 1wi6A13 LYS 101 HA 0.08 0.16 0.54 -0.75 4.32 4.35 1wi6A13 LYS 101 HB2 0.14 -0.01 0.05 -0.04 1.87 2.00 1wi6A13 LYS 101 HB3 0.10 0.04 0.15 -0.04 1.79 2.05 1wi6A13 LYS 101 HG2 0.18 -0.10 -0.06 -0.04 1.46 1.44 1wi6A13 LYS 101 HG3 0.19 0.00 -0.00 -0.04 1.46 1.61 1wi6A13 LYS 101 HD2 0.11 0.02 0.00 -0.04 1.69 1.78 1wi6A13 LYS 101 HD3 0.09 0.05 -0.00 -0.04 1.68 1.78 1wi6A13 LYS 101 HE2 0.09 -0.04 -0.06 -0.04 2.99 2.95 1wi6A13 LYS 101 HE3 0.09 0.01 -0.02 -0.04 2.99 3.03 1wi6A13 GLY 102 H 0.01 0.43 -1.08 -0.55 8.43 7.23 1wi6A13 GLY 102 HA2 -0.05 0.07 0.33 -0.51 4.01 3.84 1wi6A13 GLY 102 HA3 -0.02 -0.05 0.38 -0.51 4.01 3.80 1wi6A13 THR 103 H -0.06 0.34 -0.48 -0.55 8.28 7.54 1wi6A13 THR 103 HA -0.15 0.14 0.74 -0.75 4.39 4.36 1wi6A13 THR 103 HB -0.37 0.02 0.21 -0.04 4.32 4.13 1wi6A13 THR 103 HG23 -0.06 0.02 -0.03 -0.04 1.22 1.11 1wi6A13 ALA 104 H -0.33 0.32 0.19 -0.55 8.40 8.03 1wi6A13 ALA 104 HA -0.14 -0.10 0.88 -0.75 4.34 4.22 1wi6A13 ALA 104 HB3 -0.16 0.04 -0.07 -0.04 1.41 1.18 1wi6A13 PHE 105 H 0.19 0.21 0.13 -0.55 8.34 8.32 1wi6A13 PHE 105 HA 0.04 0.38 1.11 -0.75 4.62 5.39 1wi6A13 PHE 105 HB2 0.19 -0.07 0.10 -0.04 3.15 3.33 1wi6A13 PHE 105 HB3 0.09 0.02 0.01 -0.04 3.06 3.14 1wi6A13 PHE 105 HD2 0.14 0.02 -0.05 -0.04 7.28 7.36 1wi6A13 PHE 105 HE2 0.07 0.00 -0.08 -0.04 7.38 7.33 1wi6A13 PHE 105 HZ 0.05 0.03 -0.06 -0.04 7.32 7.30 1wi6A13 VAL 106 H 0.10 0.37 0.29 -0.55 8.24 8.45 1wi6A13 VAL 106 HA -0.04 0.17 0.98 -0.75 4.13 4.49 1wi6A13 VAL 106 HB 0.01 0.00 0.01 -0.04 2.12 2.10 1wi6A13 VAL 106 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1wi6A13 VAL 106 HG23 -0.09 0.02 -0.32 -0.04 0.95 0.52 1wi6A13 THR 107 H 0.07 0.60 0.22 -0.55 8.28 8.62 1wi6A13 THR 107 HA 0.09 0.08 0.94 -0.75 4.39 4.74 1wi6A13 THR 107 HB 0.21 -0.04 0.13 -0.04 4.32 4.58 1wi6A13 THR 107 HG23 0.07 -0.00 0.00 -0.04 1.22 1.25 1wi6A13 LEU 108 H 0.04 0.16 -0.11 -0.55 8.37 7.91 1wi6A13 LEU 108 HA 0.05 0.20 0.68 -0.75 4.35 4.52 1wi6A13 LEU 108 HB2 -0.01 0.11 -0.01 -0.04 1.64 1.69 1wi6A13 LEU 108 HB3 0.00 -0.17 0.08 -0.04 1.64 1.51 1wi6A13 LEU 108 HG -0.01 0.02 -0.19 -0.04 1.64 1.43 1wi6A13 LEU 108 HD13 -0.23 -0.02 -0.35 -0.04 0.93 0.29 1wi6A13 LEU 108 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 1wi6A13 LEU 109 H 0.05 0.12 0.21 -0.55 8.37 8.20 1wi6A13 LEU 109 HA 0.04 0.14 0.56 -0.75 4.35 4.34 1wi6A13 LEU 109 HB2 0.05 0.07 0.15 -0.04 1.64 1.87 1wi6A13 LEU 109 HB3 0.05 -0.16 0.28 -0.04 1.64 1.78 1wi6A13 LEU 109 HG 0.03 -0.01 -0.21 -0.04 1.64 1.40 1wi6A13 LEU 109 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 1wi6A13 LEU 109 HD23 0.04 -0.00 0.03 -0.04 0.89 0.92 1wi6A13 ASN 110 H 0.03 -0.01 0.13 -0.55 8.53 8.14 1wi6A13 ASN 110 HA 0.01 0.33 0.84 -0.75 4.76 5.19 1wi6A13 ASN 110 HB2 0.01 -0.10 0.21 -0.04 2.88 2.96 1wi6A13 ASN 110 HB3 0.02 0.13 0.06 -0.04 2.79 2.95 1wi6A13 ASN 110 HD21 0.03 0.09 0.05 -0.04 7.03 7.16 1wi6A13 ASN 110 HD22 0.05 0.05 0.05 -0.04 7.74 7.85 1wi6A13 GLY 111 H 0.00 0.20 0.12 -0.55 8.43 8.21 1wi6A13 GLY 111 HA2 -0.01 0.22 0.42 -0.51 4.01 4.13 1wi6A13 GLY 111 HA3 -0.01 0.17 0.19 -0.51 4.01 3.84 1wi6A13 GLU 112 H -0.00 0.05 -0.04 -0.55 8.60 8.06 1wi6A13 GLU 112 HA -0.01 0.16 0.41 -0.75 4.29 4.09 1wi6A13 GLU 112 HB2 0.02 -0.06 0.07 -0.04 2.09 2.08 1wi6A13 GLU 112 HB3 0.02 0.09 0.03 -0.04 1.99 2.09 1wi6A13 GLU 112 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 1wi6A13 GLU 112 HG3 0.01 -0.06 0.09 -0.04 2.34 2.33 1wi6A13 GLN 113 H -0.00 0.03 -0.27 -0.55 8.47 7.69 1wi6A13 GLN 113 HA -0.06 0.11 0.39 -0.75 4.36 4.06 1wi6A13 GLN 113 HB2 -0.03 0.04 0.04 -0.04 2.15 2.16 1wi6A13 GLN 113 HB3 -0.16 0.06 0.04 -0.04 2.02 1.92 1wi6A13 GLN 113 HG2 0.26 0.10 0.03 -0.04 2.40 2.76 1wi6A13 GLN 113 HG3 0.08 -0.09 0.07 -0.04 2.39 2.41 1wi6A13 GLN 113 HE21 0.07 -0.10 0.18 -0.04 6.97 7.08 1wi6A13 GLN 113 HE22 0.12 -0.00 0.24 -0.04 7.69 8.01 1wi6A13 ALA 114 H -0.08 0.10 -0.53 -0.55 8.40 7.34 1wi6A13 ALA 114 HA -0.15 0.06 0.45 -0.75 4.34 3.95 1wi6A13 ALA 114 HB3 -0.04 0.08 0.21 -0.04 1.41 1.61 1wi6A13 GLU 115 H -0.08 0.49 -0.05 -0.55 8.60 8.42 1wi6A13 GLU 115 HA -0.08 0.06 0.41 -0.75 4.29 3.93 1wi6A13 GLU 115 HB2 -0.04 0.02 0.12 -0.04 2.09 2.15 1wi6A13 GLU 115 HB3 -0.05 0.07 0.19 -0.04 1.99 2.16 1wi6A13 GLU 115 HG2 -0.04 0.00 -0.17 -0.04 2.34 2.09 1wi6A13 GLU 115 HG3 -0.05 -0.02 -0.02 -0.04 2.34 2.21 1wi6A13 ALA 116 H -0.11 0.42 -0.17 -0.55 8.40 7.99 1wi6A13 ALA 116 HA -0.08 0.05 0.40 -0.75 4.34 3.96 1wi6A13 ALA 116 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1wi6A13 ALA 117 H -0.42 0.45 -0.22 -0.55 8.40 7.67 1wi6A13 ALA 117 HA -1.00 0.04 0.42 -0.75 4.34 3.05 1wi6A13 ALA 117 HB3 -0.53 0.01 0.08 -0.04 1.41 0.93 1wi6A13 ILE 118 H -0.24 0.64 -0.14 -0.55 8.25 7.96 1wi6A13 ILE 118 HA -0.01 0.01 0.37 -0.75 4.18 3.79 1wi6A13 ILE 118 HB -0.08 0.07 0.12 -0.04 1.89 1.95 1wi6A13 ILE 118 HG12 0.01 -0.08 -0.12 -0.04 1.49 1.26 1wi6A13 ILE 118 HG13 -0.06 0.10 0.03 -0.04 1.21 1.24 1wi6A13 ILE 118 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1wi6A13 ILE 118 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 1wi6A13 ASN 119 H -0.13 0.63 -0.15 -0.55 8.53 8.33 1wi6A13 ASN 119 HA 0.02 -0.01 0.37 -0.75 4.76 4.39 1wi6A13 ASN 119 HB2 -0.06 0.20 0.16 -0.04 2.88 3.14 1wi6A13 ASN 119 HB3 -0.05 0.03 0.06 -0.04 2.79 2.79 1wi6A13 ASN 119 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 1wi6A13 ASN 119 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.64 1wi6A13 THR 120 H -0.19 0.37 -0.25 -0.55 8.28 7.66 1wi6A13 THR 120 HA 0.01 0.08 0.55 -0.75 4.39 4.28 1wi6A13 THR 120 HB -0.25 0.02 0.13 -0.04 4.32 4.18 1wi6A13 THR 120 HG23 0.10 -0.02 -0.05 -0.04 1.22 1.21 1wi6A13 PHE 121 H -0.27 0.61 0.03 -0.55 8.34 8.16 1wi6A13 PHE 121 HA 0.00 -0.03 0.37 -0.75 4.62 4.21 1wi6A13 PHE 121 HB2 0.00 -0.01 0.04 -0.04 3.15 3.15 1wi6A13 PHE 121 HB3 -0.01 -0.11 -0.01 -0.04 3.06 2.89 1wi6A13 PHE 121 HD2 -0.01 -0.05 -0.15 -0.04 7.28 7.02 1wi6A13 PHE 121 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.24 1wi6A13 PHE 121 HZ 0.05 0.04 -0.13 -0.04 7.32 7.23 1wi6A13 HIS 122 H 0.17 0.35 -0.55 -0.55 8.41 7.84 1wi6A13 HIS 122 HA 0.05 -0.08 0.47 -0.75 4.63 4.31 1wi6A13 HIS 122 HB2 0.01 -0.04 0.11 -0.04 3.26 3.31 1wi6A13 HIS 122 HB3 0.00 0.13 0.10 -0.04 3.20 3.39 1wi6A13 HIS 122 HD2 0.00 0.02 -0.04 -0.04 6.97 6.91 1wi6A13 HIS 122 HE1 0.01 -0.04 0.10 -0.04 7.75 7.78 1wi6A13 GLN 123 H -0.71 0.05 0.24 -0.55 8.47 7.51 1wi6A13 GLN 123 HA -0.31 -0.02 0.42 -0.75 4.36 3.69 1wi6A13 GLN 123 HB2 -0.22 -0.07 0.22 -0.04 2.15 2.04 1wi6A13 GLN 123 HB3 -0.75 -0.08 0.07 -0.04 2.02 1.23 1wi6A13 GLN 123 HG2 -0.22 0.06 -0.69 -0.04 2.40 1.50 1wi6A13 GLN 123 HG3 -0.11 0.08 0.06 -0.04 2.39 2.38 1wi6A13 GLN 123 HE21 0.08 0.20 -0.02 -0.04 6.97 7.19 1wi6A13 GLN 123 HE22 0.05 -0.10 0.00 -0.04 7.69 7.60 1wi6A13 SER 124 H -0.07 0.13 -0.29 -0.55 8.46 7.69 1wi6A13 SER 124 HA -0.02 0.15 0.90 -0.75 4.49 4.76 1wi6A13 SER 124 HB2 0.02 -0.16 0.13 -0.04 3.95 3.91 1wi6A13 SER 124 HB3 0.05 0.34 -0.13 -0.04 3.93 4.16 1wi6A13 ARG 125 H -0.01 0.22 0.22 -0.55 8.46 8.34 1wi6A13 ARG 125 HA -0.02 0.35 1.01 -0.75 4.34 4.92 1wi6A13 ARG 125 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.85 1wi6A13 ARG 125 HB3 -0.02 -0.15 0.00 -0.04 1.80 1.59 1wi6A13 ARG 125 HG2 -0.02 0.08 -0.11 -0.04 1.67 1.57 1wi6A13 ARG 125 HG3 -0.03 0.03 -0.47 -0.04 1.67 1.16 1wi6A13 ARG 125 HD2 -0.02 -0.09 -0.12 -0.04 3.22 2.96 1wi6A13 ARG 125 HD3 -0.02 0.00 -0.12 -0.04 3.22 3.04 1wi6A13 LEU 126 H -0.02 0.59 0.19 -0.55 8.37 8.57 1wi6A13 LEU 126 HA -0.02 0.10 0.87 -0.75 4.35 4.54 1wi6A13 LEU 126 HB2 -0.04 0.08 -0.09 -0.04 1.64 1.54 1wi6A13 LEU 126 HB3 -0.04 0.09 0.01 -0.04 1.64 1.66 1wi6A13 LEU 126 HG -0.03 -0.01 -0.36 -0.04 1.64 1.20 1wi6A13 LEU 126 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.83 1wi6A13 LEU 126 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.74 1wi6A13 ARG 127 H -0.02 0.18 0.10 -0.55 8.46 8.17 1wi6A13 ARG 127 HA -0.02 0.02 0.32 -0.75 4.34 3.91 1wi6A13 ARG 127 HB2 -0.02 0.23 -0.05 -0.04 1.90 2.02 1wi6A13 ARG 127 HB3 -0.02 0.01 0.17 -0.04 1.80 1.92 1wi6A13 ARG 127 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 1wi6A13 ARG 127 HG3 -0.03 -0.03 -0.21 -0.04 1.67 1.36 1wi6A13 ARG 127 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.12 1wi6A13 ARG 127 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 1wi6A13 GLU 128 H -0.01 0.02 -0.18 -0.55 8.60 7.88 1wi6A13 GLU 128 HA -0.01 -0.00 0.22 -0.75 4.29 3.74 1wi6A13 GLU 128 HB2 -0.01 0.25 0.02 -0.04 2.09 2.31 1wi6A13 GLU 128 HB3 -0.01 -0.01 0.18 -0.04 1.99 2.11 1wi6A13 GLU 128 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1wi6A13 GLU 128 HG3 -0.01 -0.12 -0.20 -0.04 2.34 1.97 1wi6A13 ARG 129 H -0.02 -0.03 -0.25 -0.55 8.46 7.61 1wi6A13 ARG 129 HA -0.01 0.11 0.72 -0.75 4.34 4.40 1wi6A13 ARG 129 HB2 -0.02 -0.03 0.05 -0.04 1.90 1.86 1wi6A13 ARG 129 HB3 -0.02 0.12 -0.31 -0.04 1.80 1.54 1wi6A13 ARG 129 HG2 -0.03 -0.01 -0.08 -0.04 1.67 1.51 1wi6A13 ARG 129 HG3 -0.03 -0.35 0.01 -0.04 1.67 1.26 1wi6A13 ARG 129 HD2 -0.03 -0.04 -0.41 -0.04 3.22 2.70 1wi6A13 ARG 129 HD3 -0.02 0.08 -0.61 -0.04 3.22 2.63 1wi6A13 GLU 130 H -0.01 0.13 0.14 -0.55 8.60 8.31 1wi6A13 GLU 130 HA -0.02 0.18 0.76 -0.75 4.29 4.45 1wi6A13 GLU 130 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 1wi6A13 GLU 130 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.06 1wi6A13 GLU 130 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.19 1wi6A13 GLU 130 HG3 -0.02 0.10 -0.22 -0.04 2.34 2.16 1wi6A13 LEU 131 H -0.02 0.56 0.34 -0.55 8.37 8.69 1wi6A13 LEU 131 HA -0.02 0.30 1.00 -0.75 4.35 4.87 1wi6A13 LEU 131 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.59 1wi6A13 LEU 131 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.56 1wi6A13 LEU 131 HG -0.03 -0.06 -0.25 -0.04 1.64 1.26 1wi6A13 LEU 131 HD13 -0.04 -0.06 -0.30 -0.04 0.93 0.49 1wi6A13 LEU 131 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.80 1wi6A13 SER 132 H -0.01 0.43 0.34 -0.55 8.46 8.68 1wi6A13 SER 132 HA 0.06 0.12 0.96 -0.75 4.49 4.87 1wi6A13 SER 132 HB2 0.01 0.04 0.06 -0.04 3.95 4.01 1wi6A13 SER 132 HB3 0.01 -0.05 0.07 -0.04 3.93 3.91 1wi6A13 VAL 133 H 0.14 0.18 0.22 -0.55 8.24 8.23 1wi6A13 VAL 133 HA 0.04 0.36 0.96 -0.75 4.13 4.74 1wi6A13 VAL 133 HB 0.17 -0.01 -0.02 -0.04 2.12 2.22 1wi6A13 VAL 133 HG13 0.12 -0.03 -0.07 -0.04 0.97 0.95 1wi6A13 VAL 133 HG23 0.13 0.02 -0.46 -0.04 0.95 0.59 1wi6A13 GLN 134 H 0.03 0.43 0.30 -0.55 8.47 8.68 1wi6A13 GLN 134 HA -0.02 0.12 0.70 -0.75 4.36 4.41 1wi6A13 GLN 134 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 1wi6A13 GLN 134 HB3 0.01 0.04 -0.15 -0.04 2.02 1.88 1wi6A13 GLN 134 HG2 0.02 0.02 -0.10 -0.04 2.40 2.30 1wi6A13 GLN 134 HG3 0.04 0.09 -0.25 -0.04 2.39 2.22 1wi6A13 GLN 134 HE21 0.04 0.22 -0.07 -0.04 6.97 7.12 1wi6A13 GLN 134 HE22 0.04 -0.05 -0.05 -0.04 7.69 7.58 1wi6A13 LEU 135 H -0.00 0.10 0.14 -0.55 8.37 8.06 1wi6A13 LEU 135 HA 0.02 0.20 0.51 -0.75 4.35 4.33 1wi6A13 LEU 135 HB2 0.00 -0.04 0.09 -0.04 1.64 1.66 1wi6A13 LEU 135 HB3 0.01 0.05 -0.03 -0.04 1.64 1.64 1wi6A13 LEU 135 HG -0.02 -0.05 0.04 -0.04 1.64 1.57 1wi6A13 LEU 135 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.91 1wi6A13 LEU 135 HD23 -0.01 -0.04 0.07 -0.04 0.89 0.87 1wi6A13 GLN 136 H 0.05 0.47 -0.09 -0.55 8.47 8.35 1wi6A13 GLN 136 HA 0.11 0.15 0.41 -0.75 4.36 4.28 1wi6A13 GLN 136 HB2 0.18 0.05 -0.27 -0.04 2.15 2.06 1wi6A13 GLN 136 HB3 0.08 -0.13 -0.27 -0.04 2.02 1.67 1wi6A13 GLN 136 HG2 0.04 -0.12 -0.30 -0.04 2.40 1.98 1wi6A13 GLN 136 HG3 0.05 0.22 -0.22 -0.04 2.39 2.40 1wi6A13 GLN 136 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.90 1wi6A13 GLN 136 HE22 -0.00 -0.03 -0.07 -0.04 7.69 7.54 1wi6A13 PRO 137 HA 0.02 0.08 0.38 -0.51 4.44 4.40 1wi6A13 PRO 137 HB2 0.00 0.06 -0.12 -0.04 2.28 2.18 1wi6A13 PRO 137 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1wi6A13 PRO 137 HG2 -0.00 -0.05 0.02 -0.04 2.03 1.96 1wi6A13 PRO 137 HG3 0.04 0.06 0.02 -0.04 2.03 2.10 1wi6A13 PRO 137 HD2 0.09 0.03 0.12 -0.04 3.68 3.88 1wi6A13 PRO 137 HD3 0.08 0.24 0.14 -0.04 3.65 4.07 1wi6A13 THR 138 H 0.00 0.18 0.12 -0.55 8.28 8.03 1wi6A13 THR 138 HA -0.01 0.02 0.54 -0.75 4.39 4.19 1wi6A13 THR 138 HB -0.01 0.04 0.06 -0.04 4.32 4.38 1wi6A13 THR 138 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1wi6A13 ASP 139 H -0.02 0.11 0.14 -0.55 8.40 8.08 1wi6A13 ASP 139 HA -0.04 0.01 0.31 -0.75 4.63 4.17 1wi6A13 ASP 139 HB2 -0.02 0.12 -0.19 -0.04 2.71 2.58 1wi6A13 ASP 139 HB3 -0.02 0.00 0.15 -0.04 2.70 2.79 1wi6A13 ALA 140 H -0.04 0.06 -0.33 -0.55 8.40 7.55 1wi6A13 ALA 140 HA -0.03 0.07 0.25 -0.75 4.34 3.89 1wi6A13 ALA 140 HB3 -0.06 0.01 -0.10 -0.04 1.41 1.22 1wi6A13 LEU 141 H -0.03 0.12 0.08 -0.55 8.37 8.00 1wi6A13 LEU 141 HA -0.03 0.05 0.51 -0.75 4.35 4.12 1wi6A13 LEU 141 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 1wi6A13 LEU 141 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.64 1wi6A13 LEU 141 HG -0.02 0.01 -0.09 -0.04 1.64 1.50 1wi6A13 LEU 141 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1wi6A13 LEU 141 HD23 -0.01 -0.02 -0.79 -0.04 0.89 0.02 1wi6A13 LEU 142 H -0.04 0.13 0.13 -0.55 8.37 8.04 1wi6A13 LEU 142 HA -0.05 0.17 0.65 -0.75 4.35 4.37 1wi6A13 LEU 142 HB2 -0.05 -0.03 0.14 -0.04 1.64 1.66 1wi6A13 LEU 142 HB3 -0.05 0.00 -0.05 -0.04 1.64 1.51 1wi6A13 LEU 142 HG -0.10 0.01 -0.07 -0.04 1.64 1.44 1wi6A13 LEU 142 HD13 -0.10 -0.01 -0.17 -0.04 0.93 0.61 1wi6A13 LEU 142 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.71 1wi6A13 CYS 143 H -0.03 0.06 0.05 -0.55 8.50 8.04 1wi6A13 CYS 143 HA -0.01 0.18 0.81 -0.75 4.58 4.80 1wi6A13 CYS 143 HB2 -0.02 -0.03 0.04 -0.04 2.97 2.91 1wi6A13 CYS 143 HB3 -0.02 0.00 0.12 -0.04 2.97 3.03 1wi6A13 SER 144 H -0.01 0.24 0.06 -0.55 8.46 8.21 1wi6A13 SER 144 HA -0.01 0.11 0.69 -0.75 4.49 4.53 1wi6A13 SER 144 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.89 1wi6A13 SER 144 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.82 1wi6A13 GLY 145 H -0.01 0.17 -0.06 -0.55 8.43 7.99 1wi6A13 GLY 145 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 1wi6A13 GLY 145 HA3 -0.00 0.12 0.49 -0.51 4.01 4.11 1wi6A13 PRO 146 HA -0.00 0.08 0.43 -0.51 4.44 4.44 1wi6A13 PRO 146 HB2 -0.01 0.02 0.13 -0.04 2.28 2.38 1wi6A13 PRO 146 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1wi6A13 PRO 146 HG2 -0.01 0.03 0.08 -0.04 2.03 2.10 1wi6A13 PRO 146 HG3 -0.01 0.03 0.05 -0.04 2.03 2.07 1wi6A13 PRO 146 HD2 -0.01 0.12 -0.08 -0.04 3.68 3.67 1wi6A13 PRO 146 HD3 -0.00 0.12 0.09 -0.04 3.65 3.82 1wi6A13 SER 147 H -0.00 0.43 0.34 -0.55 8.46 8.68 1wi6A13 SER 147 HA -0.01 0.11 0.75 -0.75 4.49 4.59 1wi6A13 SER 147 HB2 -0.01 0.05 -0.06 -0.04 3.95 3.89 1wi6A13 SER 147 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 1wi6A13 SER 148 H -0.01 0.10 0.12 -0.55 8.46 8.12 1wi6A13 SER 148 HA -0.00 -0.05 0.35 -0.75 4.49 4.04 1wi6A13 SER 148 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 1wi6A13 SER 148 HB3 -0.00 0.01 0.14 -0.04 3.93 4.03 1wi6A13 GLY 149 H -0.00 0.03 0.12 -0.55 8.43 8.02 1wi6A13 GLY 149 HA2 -0.00 0.07 0.23 -0.51 4.01 3.79 1wi6A13 GLY 149 HA3 -0.00 0.18 0.30 -0.51 4.01 3.97