============================================================================= 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 5.312 9.388 -6.987 -99.200 -91.000 TYR 29 0.840 -7.164 6.698 -7.347 -99.200 -91.000 TYR 33 0.840 5.447 9.553 2.926 -99.200 -91.000 PHE 35 1.000 9.066 4.720 3.620 -99.200 -91.000 TYR 39 0.840 16.251 -0.400 2.966 -99.200 -91.000 PHE 44 1.000 4.239 0.517 5.124 -99.200 -91.000 PHE 60 1.000 -3.994 0.384 -6.779 -99.200 -91.000 HIS 61 0.900 -7.613 -8.128 -1.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi6A15 GLY 62 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 1wi6A15 GLY 62 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 1wi6A15 SER 63 H -0.00 0.23 0.10 -0.55 8.46 8.24 1wi6A15 SER 63 HA -0.00 0.08 0.66 -0.75 4.49 4.48 1wi6A15 SER 63 HB2 -0.00 0.07 -0.29 -0.04 3.95 3.69 1wi6A15 SER 63 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.82 1wi6A15 SER 64 H -0.00 0.06 0.14 -0.55 8.46 8.12 1wi6A15 SER 64 HA -0.00 0.24 0.85 -0.75 4.49 4.83 1wi6A15 SER 64 HB2 -0.00 0.06 0.02 -0.04 3.95 3.99 1wi6A15 SER 64 HB3 -0.00 -0.10 0.15 -0.04 3.93 3.94 1wi6A15 GLY 65 H -0.00 -0.01 0.15 -0.55 8.43 8.03 1wi6A15 GLY 65 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.80 1wi6A15 GLY 65 HA3 0.00 0.20 0.75 -0.51 4.01 4.45 1wi6A15 SER 66 H -0.00 -0.01 0.12 -0.55 8.46 8.03 1wi6A15 SER 66 HA 0.00 0.10 0.43 -0.75 4.49 4.27 1wi6A15 SER 66 HB2 0.00 -0.08 0.13 -0.04 3.95 3.96 1wi6A15 SER 66 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 1wi6A15 SER 67 H 0.01 0.20 0.22 -0.55 8.46 8.35 1wi6A15 SER 67 HA 0.01 0.09 0.82 -0.75 4.49 4.65 1wi6A15 SER 67 HB2 0.02 -0.12 -0.10 -0.04 3.95 3.72 1wi6A15 SER 67 HB3 0.01 -0.06 -0.36 -0.04 3.93 3.47 1wi6A15 GLY 68 H 0.02 0.04 0.16 -0.55 8.43 8.10 1wi6A15 GLY 68 HA2 0.08 0.16 0.58 -0.51 4.01 4.32 1wi6A15 GLY 68 HA3 0.07 0.24 0.89 -0.51 4.01 4.70 1wi6A15 ILE 69 H 0.11 0.43 0.38 -0.55 8.25 8.61 1wi6A15 ILE 69 HA 0.04 0.19 0.95 -0.75 4.18 4.61 1wi6A15 ILE 69 HB 0.04 0.05 0.06 -0.04 1.89 1.99 1wi6A15 ILE 69 HG12 0.04 -0.00 -0.05 -0.04 1.49 1.44 1wi6A15 ILE 69 HG13 0.05 0.04 0.26 -0.04 1.21 1.52 1wi6A15 ILE 69 HG23 0.02 0.04 -0.15 -0.04 0.93 0.80 1wi6A15 ILE 69 HD13 -0.02 -0.02 -0.21 -0.04 0.88 0.59 1wi6A15 LEU 70 H 0.01 0.39 0.26 -0.55 8.37 8.48 1wi6A15 LEU 70 HA -0.30 0.17 0.94 -0.75 4.35 4.40 1wi6A15 LEU 70 HB2 0.13 -0.01 -0.12 -0.04 1.64 1.60 1wi6A15 LEU 70 HB3 0.03 0.16 -0.08 -0.04 1.64 1.71 1wi6A15 LEU 70 HG -0.07 -0.01 -0.43 -0.04 1.64 1.09 1wi6A15 LEU 70 HD13 -0.37 -0.03 -0.07 -0.04 0.93 0.42 1wi6A15 LEU 70 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.79 1wi6A15 ILE 71 H -0.35 0.26 0.25 -0.55 8.25 7.86 1wi6A15 ILE 71 HA -0.07 0.32 1.09 -0.75 4.18 4.76 1wi6A15 ILE 71 HB -0.17 -0.13 0.14 -0.04 1.89 1.69 1wi6A15 ILE 71 HG12 -0.04 0.09 -0.10 -0.04 1.49 1.39 1wi6A15 ILE 71 HG13 -0.06 -0.09 -0.33 -0.04 1.21 0.69 1wi6A15 ILE 71 HG23 -0.09 0.00 -0.28 -0.04 0.93 0.52 1wi6A15 ILE 71 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.59 1wi6A15 ARG 72 H -0.05 0.50 0.29 -0.55 8.46 8.65 1wi6A15 ARG 72 HA -0.07 0.15 1.01 -0.75 4.34 4.68 1wi6A15 ARG 72 HB2 -0.02 -0.01 0.19 -0.04 1.90 2.03 1wi6A15 ARG 72 HB3 -0.02 0.01 0.04 -0.04 1.80 1.78 1wi6A15 ARG 72 HG2 -0.04 0.04 -0.20 -0.04 1.67 1.43 1wi6A15 ARG 72 HG3 -0.02 0.04 -0.23 -0.04 1.67 1.41 1wi6A15 ARG 72 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.07 1wi6A15 ARG 72 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 1wi6A15 GLY 73 H -0.04 0.28 0.21 -0.55 8.43 8.34 1wi6A15 GLY 73 HA2 -0.03 0.02 0.43 -0.51 4.01 3.92 1wi6A15 GLY 73 HA3 -0.03 0.15 0.71 -0.51 4.01 4.33 1wi6A15 LEU 74 H -0.05 0.22 0.20 -0.55 8.37 8.20 1wi6A15 LEU 74 HA -0.06 0.17 0.71 -0.75 4.35 4.41 1wi6A15 LEU 74 HB2 -0.07 -0.01 -0.06 -0.04 1.64 1.45 1wi6A15 LEU 74 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.44 1wi6A15 LEU 74 HG -0.10 0.07 -0.35 -0.04 1.64 1.22 1wi6A15 LEU 74 HD13 -0.14 -0.07 -0.61 -0.04 0.93 0.06 1wi6A15 LEU 74 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 1wi6A15 PRO 75 HA -0.03 0.16 0.40 -0.51 4.44 4.46 1wi6A15 PRO 75 HB2 -0.03 -0.20 -0.01 -0.04 2.28 2.00 1wi6A15 PRO 75 HB3 -0.03 0.14 0.04 -0.04 2.02 2.13 1wi6A15 PRO 75 HG2 -0.05 -0.10 -0.07 -0.04 2.03 1.76 1wi6A15 PRO 75 HG3 -0.05 0.09 -0.02 -0.04 2.03 2.01 1wi6A15 PRO 75 HD2 -0.07 0.04 0.13 -0.04 3.68 3.75 1wi6A15 PRO 75 HD3 -0.06 0.27 0.12 -0.04 3.65 3.94 1wi6A15 GLY 76 H -0.02 0.18 0.15 -0.55 8.43 8.19 1wi6A15 GLY 76 HA2 -0.02 0.19 0.46 -0.51 4.01 4.13 1wi6A15 GLY 76 HA3 -0.02 0.05 0.34 -0.51 4.01 3.88 1wi6A15 ASP 77 H -0.03 0.01 -0.40 -0.55 8.40 7.44 1wi6A15 ASP 77 HA -0.02 0.25 0.75 -0.75 4.63 4.86 1wi6A15 ASP 77 HB2 -0.02 -0.02 -0.01 -0.04 2.71 2.62 1wi6A15 ASP 77 HB3 -0.02 -0.00 0.11 -0.04 2.70 2.74 1wi6A15 VAL 78 H -0.05 0.38 -0.55 -0.55 8.24 7.47 1wi6A15 VAL 78 HA -0.06 -0.04 0.37 -0.75 4.13 3.65 1wi6A15 VAL 78 HB -0.07 0.02 0.02 -0.04 2.12 2.06 1wi6A15 VAL 78 HG13 -0.08 0.03 -0.08 -0.04 0.97 0.80 1wi6A15 VAL 78 HG23 -0.10 -0.03 -0.21 -0.04 0.95 0.57 1wi6A15 THR 79 H -0.05 0.12 0.26 -0.55 8.28 8.07 1wi6A15 THR 79 HA -0.06 0.28 0.87 -0.75 4.39 4.73 1wi6A15 THR 79 HB -0.03 0.20 -0.06 -0.04 4.32 4.39 1wi6A15 THR 79 HG23 -0.02 -0.05 -0.00 -0.04 1.22 1.10 1wi6A15 ASN 80 H -0.03 0.26 0.13 -0.55 8.53 8.35 1wi6A15 ASN 80 HA -0.04 0.08 0.30 -0.75 4.76 4.34 1wi6A15 ASN 80 HB2 0.15 0.06 0.00 -0.04 2.88 3.05 1wi6A15 ASN 80 HB3 0.00 0.06 0.09 -0.04 2.79 2.91 1wi6A15 ASN 80 HD21 -0.01 0.02 0.10 -0.04 7.03 7.11 1wi6A15 ASN 80 HD22 0.00 0.07 0.04 -0.04 7.74 7.81 1wi6A15 GLN 81 H 0.01 0.08 -0.37 -0.55 8.47 7.65 1wi6A15 GLN 81 HA 0.07 0.11 0.38 -0.75 4.36 4.17 1wi6A15 GLN 81 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 1wi6A15 GLN 81 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.97 1wi6A15 GLN 81 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.36 1wi6A15 GLN 81 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 1wi6A15 GLN 81 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 1wi6A15 GLN 81 HE22 -0.06 0.05 -0.02 -0.04 7.69 7.61 1wi6A15 GLU 82 H -0.02 0.25 -0.30 -0.55 8.60 7.99 1wi6A15 GLU 82 HA -0.03 0.09 0.39 -0.75 4.29 3.98 1wi6A15 GLU 82 HB2 -0.05 -0.13 0.17 -0.04 2.09 2.04 1wi6A15 GLU 82 HB3 -0.07 0.06 0.02 -0.04 1.99 1.95 1wi6A15 GLU 82 HG2 -0.06 -0.01 -0.03 -0.04 2.34 2.20 1wi6A15 GLU 82 HG3 -0.08 0.04 -0.08 -0.04 2.34 2.18 1wi6A15 VAL 83 H -0.07 0.27 -0.21 -0.55 8.24 7.68 1wi6A15 VAL 83 HA -0.14 0.10 0.37 -0.75 4.13 3.71 1wi6A15 VAL 83 HB -0.18 0.00 -0.12 -0.04 2.12 1.79 1wi6A15 VAL 83 HG13 -0.14 -0.00 -0.13 -0.04 0.97 0.66 1wi6A15 VAL 83 HG23 -0.17 -0.00 -0.01 -0.04 0.95 0.72 1wi6A15 HIS 84 H 0.02 0.46 -0.21 -0.55 8.41 8.14 1wi6A15 HIS 84 HA -0.01 0.05 0.29 -0.75 4.63 4.22 1wi6A15 HIS 84 HB2 -0.02 0.02 0.14 -0.04 3.26 3.36 1wi6A15 HIS 84 HB3 -0.01 0.02 -0.09 -0.04 3.20 3.08 1wi6A15 HIS 84 HD2 -0.03 -0.02 -0.17 -0.04 6.97 6.70 1wi6A15 HIS 84 HE1 0.01 0.05 -0.04 -0.04 7.75 7.72 1wi6A15 ASP 85 H 0.06 0.57 -0.16 -0.55 8.40 8.33 1wi6A15 ASP 85 HA 0.04 0.04 0.38 -0.75 4.63 4.33 1wi6A15 ASP 85 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 1wi6A15 ASP 85 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 1wi6A15 LEU 86 H -0.04 0.34 -0.41 -0.55 8.37 7.72 1wi6A15 LEU 86 HA -0.07 0.04 0.40 -0.75 4.35 3.97 1wi6A15 LEU 86 HB2 -0.21 0.04 0.10 -0.04 1.64 1.52 1wi6A15 LEU 86 HB3 -0.20 0.08 0.12 -0.04 1.64 1.60 1wi6A15 LEU 86 HG -0.84 -0.03 -0.24 -0.04 1.64 0.49 1wi6A15 LEU 86 HD13 -0.59 -0.00 0.03 -0.04 0.93 0.33 1wi6A15 LEU 86 HD23 -0.65 -0.01 -0.07 -0.04 0.89 0.11 1wi6A15 LEU 87 H 0.02 0.47 -0.33 -0.55 8.37 7.97 1wi6A15 LEU 87 HA 0.35 0.13 0.83 -0.75 4.35 4.90 1wi6A15 LEU 87 HB2 0.04 0.16 0.05 -0.04 1.64 1.85 1wi6A15 LEU 87 HB3 0.16 -0.10 0.11 -0.04 1.64 1.77 1wi6A15 LEU 87 HG 0.18 0.04 -0.23 -0.04 1.64 1.60 1wi6A15 LEU 87 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 1wi6A15 LEU 87 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.91 1wi6A15 SER 88 H 0.10 0.38 -0.60 -0.55 8.46 7.79 1wi6A15 SER 88 HA 0.09 0.09 0.54 -0.75 4.49 4.47 1wi6A15 SER 88 HB2 0.06 0.06 0.16 -0.04 3.95 4.19 1wi6A15 SER 88 HB3 0.04 0.02 0.07 -0.04 3.93 4.01 1wi6A15 ASP 89 H 0.13 -0.04 -0.77 -0.55 8.40 7.17 1wi6A15 ASP 89 HA -0.10 0.21 0.85 -0.75 4.63 4.83 1wi6A15 ASP 89 HB2 -0.23 0.01 -0.00 -0.04 2.71 2.44 1wi6A15 ASP 89 HB3 -0.50 -0.04 -0.00 -0.04 2.70 2.12 1wi6A15 TYR 90 H 0.22 0.13 -0.12 -0.55 8.29 7.96 1wi6A15 TYR 90 HA 0.03 0.20 0.86 -0.75 4.56 4.90 1wi6A15 TYR 90 HB2 0.05 0.07 -0.07 -0.04 3.06 3.07 1wi6A15 TYR 90 HB3 0.03 -0.16 0.12 -0.04 2.98 2.94 1wi6A15 TYR 90 HD2 0.05 -0.05 -0.01 -0.04 7.15 7.11 1wi6A15 TYR 90 HE2 0.05 0.05 -0.02 -0.04 6.85 6.89 1wi6A15 GLU 91 H 0.18 0.04 0.12 -0.55 8.60 8.40 1wi6A15 GLU 91 HA 0.09 0.19 0.60 -0.75 4.29 4.41 1wi6A15 GLU 91 HB2 0.08 -0.13 0.24 -0.04 2.09 2.24 1wi6A15 GLU 91 HB3 0.07 0.03 0.02 -0.04 1.99 2.07 1wi6A15 GLU 91 HG2 0.05 -0.00 0.02 -0.04 2.34 2.37 1wi6A15 GLU 91 HG3 0.05 0.08 -0.02 -0.04 2.34 2.42 1wi6A15 LEU 92 H 0.10 0.30 0.12 -0.55 8.37 8.34 1wi6A15 LEU 92 HA 0.06 0.07 0.58 -0.75 4.35 4.31 1wi6A15 LEU 92 HB2 0.11 0.03 0.14 -0.04 1.64 1.88 1wi6A15 LEU 92 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.50 1wi6A15 LEU 92 HG 0.10 0.23 -0.07 -0.04 1.64 1.86 1wi6A15 LEU 92 HD13 0.02 0.02 -0.11 -0.04 0.93 0.82 1wi6A15 LEU 92 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.66 1wi6A15 LYS 93 H 0.07 0.30 0.21 -0.55 8.42 8.45 1wi6A15 LYS 93 HA 0.08 0.01 0.34 -0.75 4.32 4.00 1wi6A15 LYS 93 HB2 0.08 0.21 -0.03 -0.04 1.87 2.09 1wi6A15 LYS 93 HB3 0.09 -0.02 -0.10 -0.04 1.79 1.72 1wi6A15 LYS 93 HG2 0.05 0.08 -0.13 -0.04 1.46 1.41 1wi6A15 LYS 93 HG3 0.05 -0.01 -0.02 -0.04 1.46 1.44 1wi6A15 LYS 93 HD2 0.07 -0.08 -0.26 -0.04 1.69 1.38 1wi6A15 LYS 93 HD3 0.06 -0.10 -0.12 -0.04 1.68 1.47 1wi6A15 LYS 93 HE2 0.05 -0.09 -0.01 -0.04 2.99 2.90 1wi6A15 LYS 93 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 1wi6A15 TYR 94 H 0.13 0.43 0.04 -0.55 8.29 8.33 1wi6A15 TYR 94 HA 0.05 0.15 0.67 -0.75 4.56 4.68 1wi6A15 TYR 94 HB2 0.02 0.12 -0.08 -0.04 3.06 3.07 1wi6A15 TYR 94 HB3 0.03 -0.07 0.00 -0.04 2.98 2.90 1wi6A15 TYR 94 HD2 0.04 -0.02 -0.05 -0.04 7.15 7.07 1wi6A15 TYR 94 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 1wi6A15 CYS 95 H -0.25 0.24 0.12 -0.55 8.50 8.05 1wi6A15 CYS 95 HA -0.33 0.14 1.03 -0.75 4.58 4.66 1wi6A15 CYS 95 HB2 -0.39 -0.01 -0.05 -0.04 2.97 2.47 1wi6A15 CYS 95 HB3 -0.37 0.04 -0.11 -0.04 2.97 2.48 1wi6A15 PHE 96 H -0.18 0.43 0.24 -0.55 8.34 8.27 1wi6A15 PHE 96 HA -0.18 0.12 0.94 -0.75 4.62 4.75 1wi6A15 PHE 96 HB2 -0.27 0.00 -0.12 -0.04 3.15 2.72 1wi6A15 PHE 96 HB3 0.05 0.10 0.20 -0.04 3.06 3.37 1wi6A15 PHE 96 HD2 0.21 0.00 0.03 -0.04 7.28 7.48 1wi6A15 PHE 96 HE2 0.10 -0.00 -0.02 -0.04 7.38 7.42 1wi6A15 PHE 96 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.32 1wi6A15 VAL 97 H -0.52 0.24 0.14 -0.55 8.24 7.55 1wi6A15 VAL 97 HA -0.32 0.15 0.98 -0.75 4.13 4.19 1wi6A15 VAL 97 HB -0.23 -0.02 0.05 -0.04 2.12 1.88 1wi6A15 VAL 97 HG13 -0.20 -0.01 -0.34 -0.04 0.97 0.38 1wi6A15 VAL 97 HG23 -0.15 0.01 -0.33 -0.04 0.95 0.43 1wi6A15 ASP 98 H -0.31 0.51 0.23 -0.55 8.40 8.28 1wi6A15 ASP 98 HA -0.52 0.13 1.05 -0.75 4.63 4.53 1wi6A15 ASP 98 HB2 -0.20 0.03 0.01 -0.04 2.71 2.50 1wi6A15 ASP 98 HB3 -0.07 0.18 0.30 -0.04 2.70 3.06 1wi6A15 LYS 99 H -0.54 0.22 0.12 -0.55 8.42 7.67 1wi6A15 LYS 99 HA -0.14 0.18 0.53 -0.75 4.32 4.13 1wi6A15 LYS 99 HB2 -0.07 0.10 0.06 -0.04 1.87 1.92 1wi6A15 LYS 99 HB3 -0.17 0.05 0.04 -0.04 1.79 1.67 1wi6A15 LYS 99 HG2 -0.37 -0.02 0.08 -0.04 1.46 1.12 1wi6A15 LYS 99 HG3 -0.22 -0.02 -0.08 -0.04 1.46 1.11 1wi6A15 LYS 99 HD2 0.21 -0.01 -0.03 -0.04 1.69 1.82 1wi6A15 LYS 99 HD3 0.04 0.06 -0.04 -0.04 1.68 1.70 1wi6A15 LYS 99 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 1wi6A15 LYS 99 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 1wi6A15 TYR 100 H -0.63 -0.02 -0.05 -0.55 8.29 7.05 1wi6A15 TYR 100 HA -0.00 0.15 0.42 -0.75 4.56 4.37 1wi6A15 TYR 100 HB2 0.03 -0.10 0.13 -0.04 3.06 3.08 1wi6A15 TYR 100 HB3 0.02 0.08 0.05 -0.04 2.98 3.09 1wi6A15 TYR 100 HD2 0.02 0.04 0.01 -0.04 7.15 7.18 1wi6A15 TYR 100 HE2 0.03 0.04 0.04 -0.04 6.85 6.91 1wi6A15 LYS 101 H 0.11 -0.00 -0.06 -0.55 8.42 7.92 1wi6A15 LYS 101 HA 0.08 0.14 0.45 -0.75 4.32 4.23 1wi6A15 LYS 101 HB2 0.09 -0.06 0.04 -0.04 1.87 1.91 1wi6A15 LYS 101 HB3 0.09 0.06 0.03 -0.04 1.79 1.93 1wi6A15 LYS 101 HG2 0.17 -0.11 0.04 -0.04 1.46 1.52 1wi6A15 LYS 101 HG3 0.17 0.02 0.02 -0.04 1.46 1.62 1wi6A15 LYS 101 HD2 0.10 0.03 0.00 -0.04 1.69 1.78 1wi6A15 LYS 101 HD3 0.09 0.04 -0.02 -0.04 1.68 1.76 1wi6A15 LYS 101 HE2 0.11 0.00 -0.01 -0.04 2.99 3.05 1wi6A15 LYS 101 HE3 0.08 0.02 -0.01 -0.04 2.99 3.04 1wi6A15 GLY 102 H -0.03 0.03 -0.43 -0.55 8.43 7.46 1wi6A15 GLY 102 HA2 -0.05 0.09 0.27 -0.51 4.01 3.81 1wi6A15 GLY 102 HA3 -0.02 0.14 0.72 -0.51 4.01 4.34 1wi6A15 THR 103 H -0.07 0.12 0.15 -0.55 8.28 7.93 1wi6A15 THR 103 HA -0.16 0.24 0.86 -0.75 4.39 4.59 1wi6A15 THR 103 HB -0.37 0.14 0.16 -0.04 4.32 4.22 1wi6A15 THR 103 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.93 1wi6A15 ALA 104 H -0.31 0.31 0.21 -0.55 8.40 8.06 1wi6A15 ALA 104 HA -0.19 0.04 1.04 -0.75 4.34 4.47 1wi6A15 ALA 104 HB3 -0.17 0.00 -0.02 -0.04 1.41 1.18 1wi6A15 PHE 105 H 0.18 0.28 0.15 -0.55 8.34 8.39 1wi6A15 PHE 105 HA 0.05 0.33 1.07 -0.75 4.62 5.33 1wi6A15 PHE 105 HB2 0.36 -0.07 0.11 -0.04 3.15 3.50 1wi6A15 PHE 105 HB3 0.14 0.05 0.02 -0.04 3.06 3.22 1wi6A15 PHE 105 HD2 0.20 0.04 -0.04 -0.04 7.28 7.44 1wi6A15 PHE 105 HE2 0.08 -0.00 -0.08 -0.04 7.38 7.34 1wi6A15 PHE 105 HZ 0.06 0.02 -0.07 -0.04 7.32 7.28 1wi6A15 VAL 106 H 0.10 0.32 0.24 -0.55 8.24 8.36 1wi6A15 VAL 106 HA -0.03 0.22 1.08 -0.75 4.13 4.64 1wi6A15 VAL 106 HB 0.01 -0.05 0.02 -0.04 2.12 2.06 1wi6A15 VAL 106 HG13 -0.04 0.05 -0.11 -0.04 0.97 0.84 1wi6A15 VAL 106 HG23 -0.09 0.01 -0.23 -0.04 0.95 0.60 1wi6A15 THR 107 H 0.06 0.81 0.29 -0.55 8.28 8.90 1wi6A15 THR 107 HA 0.09 0.06 0.96 -0.75 4.39 4.75 1wi6A15 THR 107 HB 0.21 -0.08 0.13 -0.04 4.32 4.54 1wi6A15 THR 107 HG23 0.07 0.01 -0.09 -0.04 1.22 1.18 1wi6A15 LEU 108 H 0.04 0.07 0.10 -0.55 8.37 8.03 1wi6A15 LEU 108 HA 0.05 0.23 0.84 -0.75 4.35 4.72 1wi6A15 LEU 108 HB2 0.00 -0.03 0.07 -0.04 1.64 1.64 1wi6A15 LEU 108 HB3 0.01 -0.13 0.12 -0.04 1.64 1.60 1wi6A15 LEU 108 HG 0.00 0.01 -0.20 -0.04 1.64 1.42 1wi6A15 LEU 108 HD13 -0.16 -0.04 -0.30 -0.04 0.93 0.39 1wi6A15 LEU 108 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.81 1wi6A15 LEU 109 H 0.05 0.16 0.24 -0.55 8.37 8.27 1wi6A15 LEU 109 HA 0.04 0.13 0.47 -0.75 4.35 4.24 1wi6A15 LEU 109 HB2 0.05 0.05 0.17 -0.04 1.64 1.87 1wi6A15 LEU 109 HB3 0.05 -0.16 0.26 -0.04 1.64 1.75 1wi6A15 LEU 109 HG 0.03 -0.00 -0.24 -0.04 1.64 1.38 1wi6A15 LEU 109 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 1wi6A15 LEU 109 HD23 0.04 -0.00 0.03 -0.04 0.89 0.91 1wi6A15 ASN 110 H 0.03 -0.03 0.09 -0.55 8.53 8.07 1wi6A15 ASN 110 HA 0.01 0.42 0.90 -0.75 4.76 5.35 1wi6A15 ASN 110 HB2 0.01 -0.13 0.20 -0.04 2.88 2.92 1wi6A15 ASN 110 HB3 0.02 0.16 0.02 -0.04 2.79 2.95 1wi6A15 ASN 110 HD21 0.02 0.12 0.02 -0.04 7.03 7.15 1wi6A15 ASN 110 HD22 0.04 0.04 0.03 -0.04 7.74 7.81 1wi6A15 GLY 111 H 0.00 0.23 0.10 -0.55 8.43 8.21 1wi6A15 GLY 111 HA2 -0.01 0.16 0.54 -0.51 4.01 4.19 1wi6A15 GLY 111 HA3 -0.01 0.15 0.22 -0.51 4.01 3.87 1wi6A15 GLU 112 H -0.01 0.08 -0.06 -0.55 8.60 8.07 1wi6A15 GLU 112 HA -0.02 0.14 0.40 -0.75 4.29 4.06 1wi6A15 GLU 112 HB2 0.01 -0.07 0.09 -0.04 2.09 2.08 1wi6A15 GLU 112 HB3 0.00 0.09 -0.00 -0.04 1.99 2.04 1wi6A15 GLU 112 HG2 -0.00 -0.08 0.07 -0.04 2.34 2.29 1wi6A15 GLU 112 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1wi6A15 GLN 113 H -0.01 0.06 -0.25 -0.55 8.47 7.72 1wi6A15 GLN 113 HA -0.09 0.13 0.38 -0.75 4.36 4.02 1wi6A15 GLN 113 HB2 -0.03 0.03 0.06 -0.04 2.15 2.16 1wi6A15 GLN 113 HB3 -0.15 0.06 0.03 -0.04 2.02 1.93 1wi6A15 GLN 113 HG2 0.22 0.10 0.06 -0.04 2.40 2.74 1wi6A15 GLN 113 HG3 0.06 -0.06 0.05 -0.04 2.39 2.39 1wi6A15 GLN 113 HE21 0.18 -0.01 0.14 -0.04 6.97 7.24 1wi6A15 GLN 113 HE22 0.09 0.05 0.21 -0.04 7.69 7.99 1wi6A15 ALA 114 H -0.07 0.15 -0.41 -0.55 8.40 7.53 1wi6A15 ALA 114 HA -0.12 0.05 0.38 -0.75 4.34 3.90 1wi6A15 ALA 114 HB3 -0.03 0.04 0.12 -0.04 1.41 1.49 1wi6A15 GLU 115 H -0.07 0.55 -0.07 -0.55 8.60 8.47 1wi6A15 GLU 115 HA -0.08 0.05 0.42 -0.75 4.29 3.93 1wi6A15 GLU 115 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 1wi6A15 GLU 115 HB3 -0.05 0.06 0.19 -0.04 1.99 2.15 1wi6A15 GLU 115 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.09 1wi6A15 GLU 115 HG3 -0.06 -0.02 -0.02 -0.04 2.34 2.20 1wi6A15 ALA 116 H -0.12 0.53 -0.12 -0.55 8.40 8.15 1wi6A15 ALA 116 HA -0.10 0.05 0.40 -0.75 4.34 3.93 1wi6A15 ALA 116 HB3 -0.07 0.05 0.08 -0.04 1.41 1.42 1wi6A15 ALA 117 H -0.37 0.49 -0.21 -0.55 8.40 7.77 1wi6A15 ALA 117 HA -0.99 0.06 0.45 -0.75 4.34 3.10 1wi6A15 ALA 117 HB3 -0.44 0.07 0.06 -0.04 1.41 1.06 1wi6A15 ILE 118 H -0.23 0.61 -0.13 -0.55 8.25 7.95 1wi6A15 ILE 118 HA 0.01 0.00 0.36 -0.75 4.18 3.80 1wi6A15 ILE 118 HB -0.08 0.06 0.13 -0.04 1.89 1.96 1wi6A15 ILE 118 HG12 0.03 -0.07 -0.07 -0.04 1.49 1.34 1wi6A15 ILE 118 HG13 -0.03 0.08 0.05 -0.04 1.21 1.27 1wi6A15 ILE 118 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.57 1wi6A15 ILE 118 HD13 -0.02 -0.05 -0.16 -0.04 0.88 0.61 1wi6A15 ASN 119 H -0.15 0.63 -0.18 -0.55 8.53 8.28 1wi6A15 ASN 119 HA -0.02 -0.01 0.36 -0.75 4.76 4.34 1wi6A15 ASN 119 HB2 -0.08 0.20 0.17 -0.04 2.88 3.12 1wi6A15 ASN 119 HB3 -0.07 0.04 0.07 -0.04 2.79 2.78 1wi6A15 ASN 119 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.90 1wi6A15 ASN 119 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 1wi6A15 THR 120 H -0.21 0.32 -0.25 -0.55 8.28 7.59 1wi6A15 THR 120 HA 0.00 0.08 0.54 -0.75 4.39 4.26 1wi6A15 THR 120 HB -0.29 0.03 0.15 -0.04 4.32 4.17 1wi6A15 THR 120 HG23 0.09 -0.01 -0.03 -0.04 1.22 1.22 1wi6A15 PHE 121 H -0.33 0.60 0.05 -0.55 8.34 8.11 1wi6A15 PHE 121 HA 0.00 -0.03 0.39 -0.75 4.62 4.23 1wi6A15 PHE 121 HB2 -0.00 -0.03 0.04 -0.04 3.15 3.12 1wi6A15 PHE 121 HB3 -0.01 -0.11 0.01 -0.04 3.06 2.91 1wi6A15 PHE 121 HD2 -0.02 -0.06 -0.15 -0.04 7.28 7.01 1wi6A15 PHE 121 HE2 -0.01 -0.06 -0.05 -0.04 7.38 7.23 1wi6A15 PHE 121 HZ 0.08 0.07 -0.02 -0.04 7.32 7.41 1wi6A15 HIS 122 H 0.16 0.39 -0.55 -0.55 8.41 7.86 1wi6A15 HIS 122 HA 0.04 -0.08 0.49 -0.75 4.63 4.32 1wi6A15 HIS 122 HB2 0.01 -0.05 0.13 -0.04 3.26 3.31 1wi6A15 HIS 122 HB3 -0.00 0.18 0.11 -0.04 3.20 3.44 1wi6A15 HIS 122 HD2 0.01 -0.09 0.27 -0.04 6.97 7.11 1wi6A15 HIS 122 HE1 -0.00 -0.04 0.04 -0.04 7.75 7.71 1wi6A15 GLN 123 H -1.10 0.07 0.27 -0.55 8.47 7.16 1wi6A15 GLN 123 HA -0.40 -0.02 0.43 -0.75 4.36 3.61 1wi6A15 GLN 123 HB2 -0.18 -0.05 0.25 -0.04 2.15 2.13 1wi6A15 GLN 123 HB3 -0.51 -0.08 0.11 -0.04 2.02 1.50 1wi6A15 GLN 123 HG2 -0.12 -0.14 -0.78 -0.04 2.40 1.32 1wi6A15 GLN 123 HG3 -0.08 0.27 -0.15 -0.04 2.39 2.40 1wi6A15 GLN 123 HE21 0.23 0.19 -0.01 -0.04 6.97 7.34 1wi6A15 GLN 123 HE22 0.10 -0.11 -0.00 -0.04 7.69 7.63 1wi6A15 SER 124 H -0.10 0.03 -0.67 -0.55 8.46 7.18 1wi6A15 SER 124 HA -0.03 0.11 0.77 -0.75 4.49 4.58 1wi6A15 SER 124 HB2 0.01 -0.18 0.17 -0.04 3.95 3.91 1wi6A15 SER 124 HB3 0.05 0.30 -0.01 -0.04 3.93 4.22 1wi6A15 ARG 125 H -0.02 0.20 0.23 -0.55 8.46 8.32 1wi6A15 ARG 125 HA -0.03 0.34 0.98 -0.75 4.34 4.87 1wi6A15 ARG 125 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 1wi6A15 ARG 125 HB3 -0.02 -0.16 -0.01 -0.04 1.80 1.57 1wi6A15 ARG 125 HG2 -0.03 0.06 -0.13 -0.04 1.67 1.54 1wi6A15 ARG 125 HG3 -0.03 0.07 -0.40 -0.04 1.67 1.27 1wi6A15 ARG 125 HD2 -0.02 -0.10 -0.11 -0.04 3.22 2.96 1wi6A15 ARG 125 HD3 -0.02 0.00 -0.11 -0.04 3.22 3.05 1wi6A15 LEU 126 H -0.02 0.61 0.21 -0.55 8.37 8.62 1wi6A15 LEU 126 HA -0.02 0.06 0.75 -0.75 4.35 4.38 1wi6A15 LEU 126 HB2 -0.04 0.10 -0.13 -0.04 1.64 1.53 1wi6A15 LEU 126 HB3 -0.04 0.10 -0.02 -0.04 1.64 1.64 1wi6A15 LEU 126 HG -0.03 -0.01 -0.31 -0.04 1.64 1.24 1wi6A15 LEU 126 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1wi6A15 LEU 126 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 1wi6A15 ARG 127 H -0.02 0.17 0.10 -0.55 8.46 8.16 1wi6A15 ARG 127 HA -0.02 0.02 0.32 -0.75 4.34 3.91 1wi6A15 ARG 127 HB2 -0.02 0.19 -0.15 -0.04 1.90 1.88 1wi6A15 ARG 127 HB3 -0.02 0.02 0.18 -0.04 1.80 1.94 1wi6A15 ARG 127 HG2 -0.02 0.02 0.03 -0.04 1.67 1.66 1wi6A15 ARG 127 HG3 -0.02 -0.05 -0.08 -0.04 1.67 1.48 1wi6A15 ARG 127 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.09 1wi6A15 ARG 127 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.11 1wi6A15 GLU 128 H -0.01 0.01 -0.19 -0.55 8.60 7.86 1wi6A15 GLU 128 HA -0.01 -0.01 0.23 -0.75 4.29 3.74 1wi6A15 GLU 128 HB2 -0.01 0.22 -0.06 -0.04 2.09 2.20 1wi6A15 GLU 128 HB3 -0.01 -0.00 0.19 -0.04 1.99 2.13 1wi6A15 GLU 128 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 1wi6A15 GLU 128 HG3 -0.01 -0.11 -0.13 -0.04 2.34 2.06 1wi6A15 ARG 129 H -0.02 -0.05 -0.22 -0.55 8.46 7.62 1wi6A15 ARG 129 HA -0.02 0.08 0.68 -0.75 4.34 4.33 1wi6A15 ARG 129 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 1wi6A15 ARG 129 HB3 -0.02 0.12 -0.32 -0.04 1.80 1.54 1wi6A15 ARG 129 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.47 1wi6A15 ARG 129 HG3 -0.03 -0.27 0.04 -0.04 1.67 1.37 1wi6A15 ARG 129 HD2 -0.03 -0.06 -0.42 -0.04 3.22 2.67 1wi6A15 ARG 129 HD3 -0.02 0.13 -0.42 -0.04 3.22 2.86 1wi6A15 GLU 130 H -0.02 0.12 0.14 -0.55 8.60 8.29 1wi6A15 GLU 130 HA -0.03 0.16 0.69 -0.75 4.29 4.35 1wi6A15 GLU 130 HB2 -0.03 0.06 0.04 -0.04 2.09 2.12 1wi6A15 GLU 130 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.97 1wi6A15 GLU 130 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.25 1wi6A15 GLU 130 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1wi6A15 LEU 131 H -0.04 0.48 0.30 -0.55 8.37 8.56 1wi6A15 LEU 131 HA -0.02 0.31 1.03 -0.75 4.35 4.91 1wi6A15 LEU 131 HB2 -0.03 0.03 0.01 -0.04 1.64 1.62 1wi6A15 LEU 131 HB3 -0.02 -0.03 -0.05 -0.04 1.64 1.50 1wi6A15 LEU 131 HG -0.03 -0.02 -0.33 -0.04 1.64 1.22 1wi6A15 LEU 131 HD13 -0.04 -0.05 -0.31 -0.04 0.93 0.49 1wi6A15 LEU 131 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.77 1wi6A15 SER 132 H -0.01 0.45 0.27 -0.55 8.46 8.62 1wi6A15 SER 132 HA 0.07 0.12 1.01 -0.75 4.49 4.94 1wi6A15 SER 132 HB2 0.01 0.01 0.14 -0.04 3.95 4.08 1wi6A15 SER 132 HB3 0.03 -0.00 -0.03 -0.04 3.93 3.89 1wi6A15 VAL 133 H 0.19 0.18 0.23 -0.55 8.24 8.29 1wi6A15 VAL 133 HA 0.02 0.43 1.18 -0.75 4.13 5.01 1wi6A15 VAL 133 HB 0.15 0.01 0.03 -0.04 2.12 2.27 1wi6A15 VAL 133 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.91 1wi6A15 VAL 133 HG23 0.08 0.02 -0.29 -0.04 0.95 0.72 1wi6A15 GLN 134 H 0.01 0.57 0.34 -0.55 8.47 8.85 1wi6A15 GLN 134 HA -0.03 0.10 0.66 -0.75 4.36 4.35 1wi6A15 GLN 134 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.16 1wi6A15 GLN 134 HB3 -0.00 0.06 -0.17 -0.04 2.02 1.86 1wi6A15 GLN 134 HG2 0.01 -0.01 -0.12 -0.04 2.40 2.24 1wi6A15 GLN 134 HG3 0.03 0.14 -0.26 -0.04 2.39 2.26 1wi6A15 GLN 134 HE21 0.02 0.03 -0.08 -0.04 6.97 6.90 1wi6A15 GLN 134 HE22 0.02 -0.03 -0.08 -0.04 7.69 7.56 1wi6A15 LEU 135 H -0.01 0.10 0.12 -0.55 8.37 8.03 1wi6A15 LEU 135 HA 0.02 0.10 0.49 -0.75 4.35 4.20 1wi6A15 LEU 135 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.65 1wi6A15 LEU 135 HB3 0.01 0.13 -0.03 -0.04 1.64 1.70 1wi6A15 LEU 135 HG -0.02 -0.05 0.04 -0.04 1.64 1.56 1wi6A15 LEU 135 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1wi6A15 LEU 135 HD23 -0.01 0.05 0.03 -0.04 0.89 0.92 1wi6A15 GLN 136 H 0.05 0.30 -0.14 -0.55 8.47 8.14 1wi6A15 GLN 136 HA 0.14 0.07 0.18 -0.75 4.36 4.00 1wi6A15 GLN 136 HB2 0.12 0.05 -0.06 -0.04 2.15 2.22 1wi6A15 GLN 136 HB3 0.13 -0.14 -0.25 -0.04 2.02 1.72 1wi6A15 GLN 136 HG2 0.05 -0.03 -0.31 -0.04 2.40 2.06 1wi6A15 GLN 136 HG3 0.04 -0.05 -0.49 -0.04 2.39 1.86 1wi6A15 GLN 136 HE21 0.02 -0.08 -0.24 -0.04 6.97 6.63 1wi6A15 GLN 136 HE22 0.01 -0.08 -0.05 -0.04 7.69 7.53 1wi6A15 PRO 137 HA 0.03 0.04 0.38 -0.51 4.44 4.38 1wi6A15 PRO 137 HB2 0.01 0.05 -0.19 -0.04 2.28 2.10 1wi6A15 PRO 137 HB3 0.04 0.05 0.03 -0.04 2.02 2.10 1wi6A15 PRO 137 HG2 -0.00 -0.01 -0.08 -0.04 2.03 1.90 1wi6A15 PRO 137 HG3 0.05 0.05 -0.01 -0.04 2.03 2.08 1wi6A15 PRO 137 HD2 0.11 0.06 0.08 -0.04 3.68 3.90 1wi6A15 PRO 137 HD3 0.15 0.16 0.07 -0.04 3.65 3.99 1wi6A15 THR 138 H 0.01 0.15 0.12 -0.55 8.28 8.01 1wi6A15 THR 138 HA 0.00 0.08 0.30 -0.75 4.39 4.02 1wi6A15 THR 138 HB 0.00 0.01 0.11 -0.04 4.32 4.40 1wi6A15 THR 138 HG23 0.00 -0.04 0.00 -0.04 1.22 1.14 1wi6A15 ASP 139 H -0.00 0.06 -0.44 -0.55 8.40 7.47 1wi6A15 ASP 139 HA -0.02 0.16 0.84 -0.75 4.63 4.86 1wi6A15 ASP 139 HB2 -0.01 0.04 -0.12 -0.04 2.71 2.58 1wi6A15 ASP 139 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.71 1wi6A15 ALA 140 H -0.04 0.21 -0.04 -0.55 8.40 7.99 1wi6A15 ALA 140 HA -0.04 0.20 0.78 -0.75 4.34 4.53 1wi6A15 ALA 140 HB3 -0.09 0.03 0.03 -0.04 1.41 1.34 1wi6A15 LEU 141 H -0.03 0.19 -0.10 -0.55 8.37 7.88 1wi6A15 LEU 141 HA -0.05 0.16 0.82 -0.75 4.35 4.52 1wi6A15 LEU 141 HB2 -0.05 -0.03 -0.19 -0.04 1.64 1.32 1wi6A15 LEU 141 HB3 -0.04 -0.00 -0.08 -0.04 1.64 1.48 1wi6A15 LEU 141 HG -0.04 0.01 -0.01 -0.04 1.64 1.56 1wi6A15 LEU 141 HD13 -0.08 0.00 -0.00 -0.04 0.93 0.81 1wi6A15 LEU 141 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.71 1wi6A15 LEU 142 H -0.03 0.16 0.08 -0.55 8.37 8.04 1wi6A15 LEU 142 HA -0.02 0.11 0.66 -0.75 4.35 4.35 1wi6A15 LEU 142 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.66 1wi6A15 LEU 142 HB3 -0.02 -0.00 0.16 -0.04 1.64 1.74 1wi6A15 LEU 142 HG -0.01 0.03 0.02 -0.04 1.64 1.64 1wi6A15 LEU 142 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1wi6A15 LEU 142 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 1wi6A15 CYS 143 H -0.01 0.27 0.24 -0.55 8.50 8.45 1wi6A15 CYS 143 HA -0.01 0.16 0.71 -0.75 4.58 4.68 1wi6A15 CYS 143 HB2 -0.02 0.02 -0.11 -0.04 2.97 2.81 1wi6A15 CYS 143 HB3 -0.01 -0.01 0.08 -0.04 2.97 2.98 1wi6A15 SER 144 H -0.01 0.26 0.20 -0.55 8.46 8.36 1wi6A15 SER 144 HA -0.01 0.12 0.64 -0.75 4.49 4.49 1wi6A15 SER 144 HB2 -0.01 0.02 -0.30 -0.04 3.95 3.62 1wi6A15 SER 144 HB3 -0.01 -0.00 -0.07 -0.04 3.93 3.81 1wi6A15 GLY 145 H -0.01 0.26 0.20 -0.55 8.43 8.34 1wi6A15 GLY 145 HA2 -0.01 0.19 0.67 -0.51 4.01 4.35 1wi6A15 GLY 145 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 1wi6A15 PRO 146 HA -0.00 0.11 0.39 -0.51 4.44 4.42 1wi6A15 PRO 146 HB2 -0.00 0.03 0.07 -0.04 2.28 2.33 1wi6A15 PRO 146 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1wi6A15 PRO 146 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.00 1wi6A15 PRO 146 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1wi6A15 PRO 146 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 1wi6A15 PRO 146 HD3 -0.01 0.15 0.18 -0.04 3.65 3.94 1wi6A15 SER 147 H -0.00 -0.08 -0.81 -0.55 8.46 7.02 1wi6A15 SER 147 HA -0.00 0.03 0.38 -0.75 4.49 4.14 1wi6A15 SER 147 HB2 -0.00 0.07 -0.04 -0.04 3.95 3.94 1wi6A15 SER 147 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.86 1wi6A15 SER 148 H -0.00 0.09 0.14 -0.55 8.46 8.13 1wi6A15 SER 148 HA -0.00 0.03 0.42 -0.75 4.49 4.18 1wi6A15 SER 148 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 1wi6A15 SER 148 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93 1wi6A15 GLY 149 H -0.00 0.13 0.16 -0.55 8.43 8.17 1wi6A15 GLY 149 HA2 -0.00 0.05 0.21 -0.51 4.01 3.75 1wi6A15 GLY 149 HA3 -0.00 0.02 0.15 -0.51 4.01 3.67