============================================================================= 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 -17.971 -1.258 -9.390 -99.200 -91.000 TYR 26 0.840 -6.877 2.528 -14.295 -99.200 -91.000 PHE 30 1.000 6.326 1.174 -3.305 -99.200 -91.000 TYR 45 0.840 6.765 15.367 -9.865 -99.200 -91.000 PHE 50 1.000 3.397 5.390 -8.932 -99.200 -91.000 HIS 54 0.900 2.111 2.696 -1.433 -99.200 -91.000 HIS 56 0.900 0.595 12.618 -0.878 -99.200 -91.000 HIS 60 0.900 5.141 7.784 -6.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfeA8 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 1wfeA8 GLY 1 HA3 -0.00 -0.00 0.10 -0.51 4.01 3.60 1wfeA8 SER 2 H -0.00 0.08 0.05 -0.55 8.46 8.05 1wfeA8 SER 2 HA -0.00 -0.01 0.39 -0.75 4.49 4.12 1wfeA8 SER 2 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.05 1wfeA8 SER 2 HB3 -0.00 0.06 0.05 -0.04 3.93 4.00 1wfeA8 SER 3 H -0.00 0.05 0.34 -0.55 8.46 8.30 1wfeA8 SER 3 HA -0.00 0.17 0.81 -0.75 4.49 4.72 1wfeA8 SER 3 HB2 -0.00 0.19 0.13 -0.04 3.95 4.22 1wfeA8 SER 3 HB3 -0.00 -0.11 0.09 -0.04 3.93 3.86 1wfeA8 GLY 4 H -0.00 -0.02 0.10 -0.55 8.43 7.95 1wfeA8 GLY 4 HA2 -0.00 0.28 0.83 -0.51 4.01 4.61 1wfeA8 GLY 4 HA3 -0.00 -0.05 0.37 -0.51 4.01 3.82 1wfeA8 SER 5 H -0.00 0.15 0.08 -0.55 8.46 8.14 1wfeA8 SER 5 HA -0.00 0.26 0.82 -0.75 4.49 4.81 1wfeA8 SER 5 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.04 1wfeA8 SER 5 HB3 -0.00 0.03 0.21 -0.04 3.93 4.13 1wfeA8 SER 6 H -0.00 0.12 -0.45 -0.55 8.46 7.58 1wfeA8 SER 6 HA -0.00 0.25 0.87 -0.75 4.49 4.85 1wfeA8 SER 6 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.84 1wfeA8 SER 6 HB3 -0.00 -0.06 0.07 -0.04 3.93 3.90 1wfeA8 GLY 7 H -0.00 0.11 -0.01 -0.55 8.43 7.98 1wfeA8 GLY 7 HA2 -0.00 0.05 0.36 -0.51 4.01 3.91 1wfeA8 GLY 7 HA3 -0.00 0.11 0.45 -0.51 4.01 4.06 1wfeA8 CYS 8 H -0.00 0.20 0.16 -0.55 8.50 8.30 1wfeA8 CYS 8 HA -0.00 0.21 0.91 -0.75 4.58 4.94 1wfeA8 CYS 8 HB2 -0.00 -0.09 -0.09 -0.04 2.97 2.74 1wfeA8 CYS 8 HB3 -0.00 0.02 -0.04 -0.04 2.97 2.91 1wfeA8 SER 9 H -0.00 0.18 0.17 -0.55 8.46 8.26 1wfeA8 SER 9 HA -0.00 0.18 0.95 -0.75 4.49 4.87 1wfeA8 SER 9 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.86 1wfeA8 SER 9 HB3 -0.00 0.12 0.03 -0.04 3.93 4.03 1wfeA8 GLU 10 H -0.00 0.08 0.14 -0.55 8.60 8.27 1wfeA8 GLU 10 HA -0.00 0.07 0.39 -0.75 4.29 3.99 1wfeA8 GLU 10 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 1wfeA8 GLU 10 HB3 -0.00 -0.00 0.13 -0.04 1.99 2.08 1wfeA8 GLU 10 HG2 -0.00 0.02 -0.51 -0.04 2.34 1.81 1wfeA8 GLU 10 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 1wfeA8 VAL 11 H -0.00 0.18 0.17 -0.55 8.24 8.04 1wfeA8 VAL 11 HA -0.00 0.13 0.88 -0.75 4.13 4.39 1wfeA8 VAL 11 HB -0.00 -0.04 0.05 -0.04 2.12 2.10 1wfeA8 VAL 11 HG13 -0.00 0.05 -0.06 -0.04 0.97 0.92 1wfeA8 VAL 11 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 1wfeA8 ASN 12 H -0.00 0.13 0.13 -0.55 8.53 8.24 1wfeA8 ASN 12 HA -0.00 0.09 0.59 -0.75 4.76 4.69 1wfeA8 ASN 12 HB2 -0.00 -0.01 0.09 -0.04 2.88 2.92 1wfeA8 ASN 12 HB3 -0.00 0.00 0.02 -0.04 2.79 2.77 1wfeA8 ASN 12 HD21 -0.00 -0.02 -0.36 -0.04 7.03 6.61 1wfeA8 ASN 12 HD22 -0.00 0.03 -0.09 -0.04 7.74 7.64 1wfeA8 VAL 13 H -0.00 0.21 0.21 -0.55 8.24 8.11 1wfeA8 VAL 13 HA -0.00 0.11 0.80 -0.75 4.13 4.29 1wfeA8 VAL 13 HB -0.00 -0.02 0.05 -0.04 2.12 2.10 1wfeA8 VAL 13 HG13 -0.00 0.08 -0.01 -0.04 0.97 1.00 1wfeA8 VAL 13 HG23 -0.00 0.09 -0.26 -0.04 0.95 0.74 1wfeA8 VAL 14 H -0.00 0.12 0.11 -0.55 8.24 7.91 1wfeA8 VAL 14 HA -0.00 0.16 0.75 -0.75 4.13 4.29 1wfeA8 VAL 14 HB -0.00 -0.05 0.19 -0.04 2.12 2.22 1wfeA8 VAL 14 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 1wfeA8 VAL 14 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.87 1wfeA8 LYS 15 H -0.00 0.14 0.18 -0.55 8.42 8.18 1wfeA8 LYS 15 HA -0.00 0.19 0.85 -0.75 4.32 4.60 1wfeA8 LYS 15 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 1wfeA8 LYS 15 HB3 -0.00 0.05 0.05 -0.04 1.79 1.84 1wfeA8 LYS 15 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 1wfeA8 LYS 15 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.43 1wfeA8 LYS 15 HD2 -0.00 -0.07 0.14 -0.04 1.69 1.72 1wfeA8 LYS 15 HD3 -0.00 0.03 0.07 -0.04 1.68 1.73 1wfeA8 LYS 15 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1wfeA8 LYS 15 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1wfeA8 GLU 16 H -0.00 0.17 0.06 -0.55 8.60 8.28 1wfeA8 GLU 16 HA -0.00 0.22 0.80 -0.75 4.29 4.56 1wfeA8 GLU 16 HB2 -0.00 0.01 -0.17 -0.04 2.09 1.88 1wfeA8 GLU 16 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 1wfeA8 GLU 16 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1wfeA8 GLU 16 HG3 -0.00 0.00 0.09 -0.04 2.34 2.39 1wfeA8 ARG 17 H -0.00 0.03 -0.11 -0.55 8.46 7.83 1wfeA8 ARG 17 HA -0.00 0.05 0.36 -0.75 4.34 3.99 1wfeA8 ARG 17 HB2 -0.01 0.09 0.02 -0.04 1.90 1.96 1wfeA8 ARG 17 HB3 -0.00 -0.06 0.09 -0.04 1.80 1.78 1wfeA8 ARG 17 HG2 -0.01 0.02 -0.23 -0.04 1.67 1.41 1wfeA8 ARG 17 HG3 -0.01 0.01 -0.08 -0.04 1.67 1.56 1wfeA8 ARG 17 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.15 1wfeA8 ARG 17 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 1wfeA8 PRO 18 HA -0.00 0.05 0.50 -0.51 4.44 4.48 1wfeA8 PRO 18 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.27 1wfeA8 PRO 18 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 1wfeA8 PRO 18 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 1wfeA8 PRO 18 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 1wfeA8 PRO 18 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 1wfeA8 PRO 18 HD3 -0.00 0.14 0.19 -0.04 3.65 3.94 1wfeA8 LYS 19 H -0.01 0.12 0.20 -0.55 8.42 8.18 1wfeA8 LYS 19 HA -0.01 0.11 0.61 -0.75 4.32 4.28 1wfeA8 LYS 19 HB2 -0.01 0.07 0.07 -0.04 1.87 1.96 1wfeA8 LYS 19 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.76 1wfeA8 LYS 19 HG2 -0.01 0.00 -0.07 -0.04 1.46 1.35 1wfeA8 LYS 19 HG3 -0.01 -0.04 -0.16 -0.04 1.46 1.21 1wfeA8 LYS 19 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 1wfeA8 LYS 19 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1wfeA8 LYS 19 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1wfeA8 LYS 19 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 1wfeA8 THR 20 H -0.01 0.18 0.08 -0.55 8.28 7.99 1wfeA8 THR 20 HA -0.01 0.19 0.90 -0.75 4.39 4.72 1wfeA8 THR 20 HB -0.01 -0.02 -0.03 -0.04 4.32 4.22 1wfeA8 THR 20 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 1wfeA8 ASP 21 H -0.00 0.25 -0.02 -0.55 8.40 8.07 1wfeA8 ASP 21 HA -0.00 0.14 0.82 -0.75 4.63 4.84 1wfeA8 ASP 21 HB2 -0.01 0.02 0.12 -0.04 2.71 2.81 1wfeA8 ASP 21 HB3 -0.01 0.03 -0.05 -0.04 2.70 2.64 1wfeA8 GLU 22 H 0.02 0.18 0.01 -0.55 8.60 8.27 1wfeA8 GLU 22 HA 0.06 0.22 0.86 -0.75 4.29 4.68 1wfeA8 GLU 22 HB2 0.06 -0.05 0.12 -0.04 2.09 2.18 1wfeA8 GLU 22 HB3 0.21 0.02 -0.01 -0.04 1.99 2.17 1wfeA8 GLU 22 HG2 0.04 0.05 -0.11 -0.04 2.34 2.28 1wfeA8 GLU 22 HG3 0.01 -0.06 -0.28 -0.04 2.34 1.98 1wfeA8 HIS 23 H 0.15 0.07 0.10 -0.55 8.41 8.19 1wfeA8 HIS 23 HA -0.00 0.13 0.78 -0.75 4.63 4.79 1wfeA8 HIS 23 HB2 -0.00 -0.02 0.17 -0.04 3.26 3.37 1wfeA8 HIS 23 HB3 0.01 0.07 0.04 -0.04 3.20 3.27 1wfeA8 HIS 23 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 1wfeA8 HIS 23 HE1 0.00 0.02 -0.03 -0.04 7.75 7.69 1wfeA8 LYS 24 H 0.02 0.17 0.15 -0.55 8.42 8.20 1wfeA8 LYS 24 HA -0.05 0.02 0.34 -0.75 4.32 3.88 1wfeA8 LYS 24 HB2 -0.03 0.02 0.11 -0.04 1.87 1.92 1wfeA8 LYS 24 HB3 -0.04 0.10 0.01 -0.04 1.79 1.82 1wfeA8 LYS 24 HG2 -0.38 0.02 -0.03 -0.04 1.46 1.02 1wfeA8 LYS 24 HG3 -0.14 -0.01 0.02 -0.04 1.46 1.29 1wfeA8 LYS 24 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.60 1wfeA8 LYS 24 HD3 -0.15 0.00 -0.05 -0.04 1.68 1.44 1wfeA8 LYS 24 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.84 1wfeA8 LYS 24 HE3 -0.23 0.01 -0.02 -0.04 2.99 2.71 1wfeA8 SER 25 H -0.17 0.17 0.14 -0.55 8.46 8.05 1wfeA8 SER 25 HA 0.03 0.39 0.64 -0.75 4.49 4.79 1wfeA8 SER 25 HB2 0.02 -0.10 -0.13 -0.04 3.95 3.70 1wfeA8 SER 25 HB3 0.00 0.09 -0.30 -0.04 3.93 3.67 1wfeA8 TYR 26 H 0.20 0.36 0.20 -0.55 8.29 8.50 1wfeA8 TYR 26 HA -0.00 0.16 0.90 -0.75 4.56 4.86 1wfeA8 TYR 26 HB2 0.00 0.04 0.03 -0.04 3.06 3.09 1wfeA8 TYR 26 HB3 -0.02 0.05 -0.07 -0.04 2.98 2.89 1wfeA8 TYR 26 HD2 -0.01 0.15 -0.25 -0.04 7.15 7.01 1wfeA8 TYR 26 HE2 -0.00 0.09 -0.10 -0.04 6.85 6.79 1wfeA8 SER 27 H 0.06 0.15 0.11 -0.55 8.46 8.23 1wfeA8 SER 27 HA 0.05 0.08 0.49 -0.75 4.49 4.36 1wfeA8 SER 27 HB2 0.03 0.11 0.00 -0.04 3.95 4.05 1wfeA8 SER 27 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 1wfeA8 CYS 28 H 0.07 0.29 0.19 -0.55 8.50 8.51 1wfeA8 CYS 28 HA 0.05 0.02 0.37 -0.75 4.58 4.27 1wfeA8 CYS 28 HB2 0.14 0.10 0.16 -0.04 2.97 3.33 1wfeA8 CYS 28 HB3 0.19 0.05 0.08 -0.04 2.97 3.26 1wfeA8 SER 29 H -0.26 0.33 0.38 -0.55 8.46 8.37 1wfeA8 SER 29 HA -0.07 0.19 0.79 -0.75 4.49 4.65 1wfeA8 SER 29 HB2 -1.09 0.10 0.12 -0.04 3.95 3.05 1wfeA8 SER 29 HB3 -0.32 -0.05 0.24 -0.04 3.93 3.76 1wfeA8 PHE 30 H 0.30 0.08 -0.48 -0.55 8.34 7.68 1wfeA8 PHE 30 HA 0.26 0.27 0.87 -0.75 4.62 5.26 1wfeA8 PHE 30 HB2 0.39 0.02 -0.00 -0.04 3.15 3.51 1wfeA8 PHE 30 HB3 0.27 -0.10 -0.03 -0.04 3.06 3.16 1wfeA8 PHE 30 HD2 0.08 -0.00 -0.34 -0.04 7.28 6.97 1wfeA8 PHE 30 HE2 -0.06 0.01 -0.23 -0.04 7.38 7.06 1wfeA8 PHE 30 HZ -0.10 -0.01 -0.04 -0.04 7.32 7.13 1wfeA8 LYS 31 H -0.90 0.23 0.06 -0.55 8.42 7.25 1wfeA8 LYS 31 HA -0.25 0.08 0.58 -0.75 4.32 3.97 1wfeA8 LYS 31 HB2 -0.24 0.04 0.10 -0.04 1.87 1.72 1wfeA8 LYS 31 HB3 -0.54 0.02 0.20 -0.04 1.79 1.43 1wfeA8 LYS 31 HG2 -0.21 -0.00 -0.04 -0.04 1.46 1.16 1wfeA8 LYS 31 HG3 -0.16 -0.01 -0.02 -0.04 1.46 1.23 1wfeA8 LYS 31 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.54 1wfeA8 LYS 31 HD3 -0.10 0.02 0.02 -0.04 1.68 1.57 1wfeA8 LYS 31 HE2 -0.10 0.03 0.03 -0.04 2.99 2.90 1wfeA8 LYS 31 HE3 -0.11 -0.01 0.01 -0.04 2.99 2.83 1wfeA8 GLY 32 H -0.10 0.25 0.25 -0.55 8.43 8.29 1wfeA8 GLY 32 HA2 0.02 -0.01 0.27 -0.51 4.01 3.79 1wfeA8 GLY 32 HA3 0.03 0.23 0.94 -0.51 4.01 4.70 1wfeA8 CYS 33 H 0.14 0.23 0.17 -0.55 8.50 8.49 1wfeA8 CYS 33 HA 0.23 0.12 0.75 -0.75 4.58 4.92 1wfeA8 CYS 33 HB2 0.62 0.14 -0.17 -0.04 2.97 3.52 1wfeA8 CYS 33 HB3 0.49 0.01 -0.01 -0.04 2.97 3.43 1wfeA8 THR 34 H 0.11 0.17 0.10 -0.55 8.28 8.11 1wfeA8 THR 34 HA 0.07 0.27 0.91 -0.75 4.39 4.88 1wfeA8 THR 34 HB 0.04 0.02 0.20 -0.04 4.32 4.54 1wfeA8 THR 34 HG23 0.05 0.05 -0.15 -0.04 1.22 1.13 1wfeA8 ASP 35 H 0.09 0.06 0.01 -0.55 8.40 8.00 1wfeA8 ASP 35 HA 0.04 0.22 0.91 -0.75 4.63 5.04 1wfeA8 ASP 35 HB2 0.02 -0.08 0.11 -0.04 2.71 2.72 1wfeA8 ASP 35 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 1wfeA8 VAL 36 H 0.03 0.18 0.20 -0.55 8.24 8.10 1wfeA8 VAL 36 HA 0.07 0.42 0.97 -0.75 4.13 4.83 1wfeA8 VAL 36 HB 0.05 -0.11 -0.07 -0.04 2.12 1.94 1wfeA8 VAL 36 HG13 0.03 -0.03 -0.64 -0.04 0.97 0.29 1wfeA8 VAL 36 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.80 1wfeA8 GLU 37 H 0.12 0.28 0.29 -0.55 8.60 8.74 1wfeA8 GLU 37 HA 0.06 0.14 0.81 -0.75 4.29 4.55 1wfeA8 GLU 37 HB2 0.08 0.19 0.08 -0.04 2.09 2.40 1wfeA8 GLU 37 HB3 0.06 -0.10 0.14 -0.04 1.99 2.04 1wfeA8 GLU 37 HG2 0.05 0.04 -0.67 -0.04 2.34 1.72 1wfeA8 GLU 37 HG3 0.04 -0.33 0.03 -0.04 2.34 2.04 1wfeA8 LEU 38 H 0.07 0.10 0.19 -0.55 8.37 8.18 1wfeA8 LEU 38 HA 0.09 0.49 0.48 -0.75 4.35 4.65 1wfeA8 LEU 38 HB2 0.04 -0.08 0.11 -0.04 1.64 1.67 1wfeA8 LEU 38 HB3 0.03 0.03 0.08 -0.04 1.64 1.73 1wfeA8 LEU 38 HG 0.07 -0.07 0.14 -0.04 1.64 1.73 1wfeA8 LEU 38 HD13 0.03 -0.00 0.05 -0.04 0.93 0.97 1wfeA8 LEU 38 HD23 0.08 0.01 0.03 -0.04 0.89 0.97 1wfeA8 VAL 39 H 0.07 -0.06 -0.19 -0.55 8.24 7.51 1wfeA8 VAL 39 HA 0.08 0.23 0.76 -0.75 4.13 4.45 1wfeA8 VAL 39 HB -0.04 0.01 0.04 -0.04 2.12 2.09 1wfeA8 VAL 39 HG13 0.01 0.00 -0.08 -0.04 0.97 0.87 1wfeA8 VAL 39 HG23 0.00 -0.03 -0.14 -0.04 0.95 0.74 1wfeA8 ALA 40 H -0.25 0.19 0.07 -0.55 8.40 7.85 1wfeA8 ALA 40 HA -0.35 0.19 0.88 -0.75 4.34 4.31 1wfeA8 ALA 40 HB3 -1.08 0.02 -0.01 -0.04 1.41 0.29 1wfeA8 VAL 41 H -0.06 0.33 0.05 -0.55 8.24 8.01 1wfeA8 VAL 41 HA -0.01 0.13 0.67 -0.75 4.13 4.16 1wfeA8 VAL 41 HB 0.11 0.16 0.09 -0.04 2.12 2.44 1wfeA8 VAL 41 HG13 0.08 0.03 -0.17 -0.04 0.97 0.88 1wfeA8 VAL 41 HG23 0.02 -0.04 -0.15 -0.04 0.95 0.73 1wfeA8 ILE 42 H -0.02 0.26 0.10 -0.55 8.25 8.04 1wfeA8 ILE 42 HA 0.03 0.27 0.42 -0.75 4.18 4.14 1wfeA8 ILE 42 HB -0.01 -0.01 0.00 -0.04 1.89 1.83 1wfeA8 ILE 42 HG12 -0.10 0.02 -0.18 -0.04 1.49 1.20 1wfeA8 ILE 42 HG13 -0.05 0.03 -0.12 -0.04 1.21 1.02 1wfeA8 ILE 42 HG23 0.02 -0.02 -0.34 -0.04 0.93 0.54 1wfeA8 ILE 42 HD13 -0.08 -0.00 -0.38 -0.04 0.88 0.38 1wfeA8 CYS 43 H 0.17 0.43 0.27 -0.55 8.50 8.83 1wfeA8 CYS 43 HA 0.19 0.27 0.78 -0.75 4.58 5.07 1wfeA8 CYS 43 HB2 0.24 0.26 0.13 -0.04 2.97 3.56 1wfeA8 CYS 43 HB3 0.25 -0.27 0.27 -0.04 2.97 3.18 1wfeA8 PRO 44 HA -0.01 0.13 0.35 -0.51 4.44 4.41 1wfeA8 PRO 44 HB2 -0.23 0.05 0.10 -0.04 2.28 2.16 1wfeA8 PRO 44 HB3 -0.04 0.06 0.10 -0.04 2.02 2.10 1wfeA8 PRO 44 HG2 0.14 -0.00 -0.01 -0.04 2.03 2.12 1wfeA8 PRO 44 HG3 0.08 0.06 0.07 -0.04 2.03 2.20 1wfeA8 PRO 44 HD2 0.30 0.05 0.24 -0.04 3.68 4.23 1wfeA8 PRO 44 HD3 0.12 0.33 0.25 -0.04 3.65 4.30 1wfeA8 TYR 45 H 0.32 -0.14 -0.91 -0.55 8.29 7.01 1wfeA8 TYR 45 HA 0.04 0.30 0.91 -0.75 4.56 5.05 1wfeA8 TYR 45 HB2 0.09 -0.14 0.11 -0.04 3.06 3.08 1wfeA8 TYR 45 HB3 0.05 0.03 -0.02 -0.04 2.98 3.00 1wfeA8 TYR 45 HD2 0.04 -0.02 -0.07 -0.04 7.15 7.05 1wfeA8 TYR 45 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 1wfeA8 CYS 46 H 0.25 0.00 0.10 -0.55 8.50 8.30 1wfeA8 CYS 46 HA 0.11 0.24 0.71 -0.75 4.58 4.89 1wfeA8 CYS 46 HB2 0.12 0.12 0.13 -0.04 2.97 3.30 1wfeA8 CYS 46 HB3 0.14 -0.14 0.12 -0.04 2.97 3.05 1wfeA8 GLU 47 H 0.12 0.11 -0.13 -0.55 8.60 8.16 1wfeA8 GLU 47 HA 0.05 0.16 0.33 -0.75 4.29 4.07 1wfeA8 GLU 47 HB2 0.03 0.11 -0.41 -0.04 2.09 1.78 1wfeA8 GLU 47 HB3 0.01 -0.03 0.23 -0.04 1.99 2.16 1wfeA8 GLU 47 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 1wfeA8 GLU 47 HG3 0.02 0.04 -0.19 -0.04 2.34 2.17 1wfeA8 LYS 48 H 0.13 -0.04 0.01 -0.55 8.42 7.97 1wfeA8 LYS 48 HA -0.13 0.25 0.94 -0.75 4.32 4.63 1wfeA8 LYS 48 HB2 0.04 -0.11 -0.02 -0.04 1.87 1.75 1wfeA8 LYS 48 HB3 -0.59 0.07 0.05 -0.04 1.79 1.28 1wfeA8 LYS 48 HG2 -0.05 0.12 -0.09 -0.04 1.46 1.39 1wfeA8 LYS 48 HG3 0.05 0.04 -0.23 -0.04 1.46 1.28 1wfeA8 LYS 48 HD2 0.07 0.02 0.05 -0.04 1.69 1.79 1wfeA8 LYS 48 HD3 -0.09 0.01 0.07 -0.04 1.68 1.62 1wfeA8 LYS 48 HE2 0.05 -0.04 0.04 -0.04 2.99 3.00 1wfeA8 LYS 48 HE3 0.03 0.00 0.04 -0.04 2.99 3.02 1wfeA8 ASN 49 H -0.33 0.20 0.14 -0.55 8.53 8.00 1wfeA8 ASN 49 HA -0.12 0.27 0.53 -0.75 4.76 4.69 1wfeA8 ASN 49 HB2 -0.15 -0.09 -0.14 -0.04 2.88 2.46 1wfeA8 ASN 49 HB3 -0.12 -0.00 -0.01 -0.04 2.79 2.61 1wfeA8 ASN 49 HD21 -0.01 -0.05 -0.47 -0.04 7.03 6.45 1wfeA8 ASN 49 HD22 0.04 0.33 -0.65 -0.04 7.74 7.42 1wfeA8 PHE 50 H 0.12 0.62 0.25 -0.55 8.34 8.77 1wfeA8 PHE 50 HA 0.08 -0.05 0.87 -0.75 4.62 4.77 1wfeA8 PHE 50 HB2 0.11 0.10 -0.14 -0.04 3.15 3.18 1wfeA8 PHE 50 HB3 0.17 -0.10 0.00 -0.04 3.06 3.09 1wfeA8 PHE 50 HD2 0.07 0.03 -0.11 -0.04 7.28 7.24 1wfeA8 PHE 50 HE2 -0.13 0.03 -0.12 -0.04 7.38 7.11 1wfeA8 PHE 50 HZ -0.33 -0.03 -0.05 -0.04 7.32 6.87 1wfeA8 CYS 51 H 0.27 0.12 0.04 -0.55 8.50 8.39 1wfeA8 CYS 51 HA 0.08 0.20 0.63 -0.75 4.58 4.74 1wfeA8 CYS 51 HB2 -0.00 0.02 -0.03 -0.04 2.97 2.91 1wfeA8 CYS 51 HB3 0.06 0.17 -0.06 -0.04 2.97 3.10 1wfeA8 LEU 52 H 0.03 0.21 0.08 -0.55 8.37 8.15 1wfeA8 LEU 52 HA 0.04 0.08 0.27 -0.75 4.35 3.98 1wfeA8 LEU 52 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1wfeA8 LEU 52 HB3 0.02 0.08 -0.05 -0.04 1.64 1.64 1wfeA8 LEU 52 HG 0.01 0.03 0.03 -0.04 1.64 1.67 1wfeA8 LEU 52 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 1wfeA8 LEU 52 HD23 0.02 -0.01 0.03 -0.04 0.89 0.90 1wfeA8 ARG 53 H -0.05 -0.02 -0.56 -0.55 8.46 7.28 1wfeA8 ARG 53 HA -0.04 0.10 0.41 -0.75 4.34 4.06 1wfeA8 ARG 53 HB2 -0.13 0.00 0.04 -0.04 1.90 1.77 1wfeA8 ARG 53 HB3 -0.36 -0.09 0.01 -0.04 1.80 1.33 1wfeA8 ARG 53 HG2 -0.36 0.01 -0.06 -0.04 1.67 1.22 1wfeA8 ARG 53 HG3 -0.29 0.06 -0.35 -0.04 1.67 1.05 1wfeA8 ARG 53 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 1wfeA8 ARG 53 HD3 -0.04 0.04 -0.02 -0.04 3.22 3.15 1wfeA8 HIS 54 H -0.07 0.16 -0.16 -0.55 8.41 7.79 1wfeA8 HIS 54 HA -0.10 0.18 0.68 -0.75 4.63 4.63 1wfeA8 HIS 54 HB2 0.07 -0.18 0.07 -0.04 3.26 3.18 1wfeA8 HIS 54 HB3 -0.17 0.02 -0.07 -0.04 3.20 2.95 1wfeA8 HIS 54 HD2 -0.01 -0.10 -0.05 -0.04 6.97 6.76 1wfeA8 HIS 54 HE1 -0.15 0.04 -0.06 -0.04 7.75 7.54 1wfeA8 ARG 55 H 0.10 0.30 -0.65 -0.55 8.46 7.66 1wfeA8 ARG 55 HA 0.17 0.05 0.30 -0.75 4.34 4.10 1wfeA8 ARG 55 HB2 0.02 -0.04 -0.11 -0.04 1.90 1.74 1wfeA8 ARG 55 HB3 0.06 -0.08 -0.16 -0.04 1.80 1.57 1wfeA8 ARG 55 HG2 0.11 0.21 0.06 -0.04 1.67 2.01 1wfeA8 ARG 55 HG3 -0.24 -0.04 -0.23 -0.04 1.67 1.12 1wfeA8 ARG 55 HD2 -0.05 -0.05 -0.06 -0.04 3.22 3.02 1wfeA8 ARG 55 HD3 0.01 0.02 0.05 -0.04 3.22 3.25 1wfeA8 HIS 56 H 0.16 0.12 -0.16 -0.55 8.41 7.98 1wfeA8 HIS 56 HA -0.08 0.07 0.28 -0.75 4.63 4.15 1wfeA8 HIS 56 HB2 -0.13 0.07 -0.11 -0.04 3.26 3.05 1wfeA8 HIS 56 HB3 -0.14 -0.15 0.01 -0.04 3.20 2.88 1wfeA8 HIS 56 HD2 -0.03 0.08 0.03 -0.04 6.97 7.00 1wfeA8 HIS 56 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.69 1wfeA8 GLN 57 H -0.12 0.14 0.13 -0.55 8.47 8.07 1wfeA8 GLN 57 HA -0.67 0.17 0.57 -0.75 4.36 3.67 1wfeA8 GLN 57 HB2 -0.25 0.00 0.18 -0.04 2.15 2.04 1wfeA8 GLN 57 HB3 -0.33 0.03 -0.00 -0.04 2.02 1.67 1wfeA8 GLN 57 HG2 -0.38 -0.03 0.06 -0.04 2.40 2.01 1wfeA8 GLN 57 HG3 -0.34 0.05 0.04 -0.04 2.39 2.10 1wfeA8 GLN 57 HE21 -0.70 -0.10 0.00 -0.04 6.97 6.13 1wfeA8 GLN 57 HE22 -1.28 0.07 -0.05 -0.04 7.69 6.40 1wfeA8 SER 58 H -0.18 0.11 -0.02 -0.55 8.46 7.83 1wfeA8 SER 58 HA -0.19 0.13 0.52 -0.75 4.49 4.20 1wfeA8 SER 58 HB2 -0.12 -0.03 0.10 -0.04 3.95 3.86 1wfeA8 SER 58 HB3 -0.12 0.05 0.13 -0.04 3.93 3.94 1wfeA8 ASP 59 H -0.45 0.19 -1.10 -0.55 8.40 6.50 1wfeA8 ASP 59 HA -0.22 0.25 0.80 -0.75 4.63 4.70 1wfeA8 ASP 59 HB2 -0.12 -0.14 -0.33 -0.04 2.71 2.07 1wfeA8 ASP 59 HB3 -0.14 0.07 -0.23 -0.04 2.70 2.36 1wfeA8 HIS 60 H -0.72 0.16 -0.03 -0.55 8.41 7.26 1wfeA8 HIS 60 HA -0.40 0.18 0.78 -0.75 4.63 4.44 1wfeA8 HIS 60 HB2 -0.29 -0.04 0.11 -0.04 3.26 3.00 1wfeA8 HIS 60 HB3 -0.51 0.23 0.06 -0.04 3.20 2.94 1wfeA8 HIS 60 HD2 -0.19 -0.03 -0.49 -0.04 6.97 6.21 1wfeA8 HIS 60 HE1 -0.29 -0.05 -0.07 -0.04 7.75 7.30 1wfeA8 ASP 61 H -0.08 0.06 -0.46 -0.55 8.40 7.37 1wfeA8 ASP 61 HA 0.03 0.03 0.22 -0.75 4.63 4.15 1wfeA8 ASP 61 HB2 0.24 0.01 -0.10 -0.04 2.71 2.82 1wfeA8 ASP 61 HB3 0.21 0.11 -0.06 -0.04 2.70 2.92 1wfeA8 CYS 62 H -0.07 0.21 -0.08 -0.55 8.50 8.01 1wfeA8 CYS 62 HA 0.26 0.04 0.37 -0.75 4.58 4.49 1wfeA8 CYS 62 HB2 -0.04 0.14 0.20 -0.04 2.97 3.23 1wfeA8 CYS 62 HB3 -0.06 -0.06 0.12 -0.04 2.97 2.93 1wfeA8 GLU 63 H 0.12 0.13 0.28 -0.55 8.60 8.58 1wfeA8 GLU 63 HA 0.05 0.17 0.43 -0.75 4.29 4.19 1wfeA8 GLU 63 HB2 0.05 0.03 0.12 -0.04 2.09 2.24 1wfeA8 GLU 63 HB3 0.07 0.05 0.20 -0.04 1.99 2.27 1wfeA8 GLU 63 HG2 0.07 0.06 -0.28 -0.04 2.34 2.15 1wfeA8 GLU 63 HG3 0.05 0.03 -0.01 -0.04 2.34 2.37 1wfeA8 LYS 64 H 0.09 -0.10 -0.25 -0.55 8.42 7.60 1wfeA8 LYS 64 HA 0.07 0.13 0.41 -0.75 4.32 4.18 1wfeA8 LYS 64 HB2 0.16 -0.19 -0.04 -0.04 1.87 1.76 1wfeA8 LYS 64 HB3 0.17 0.04 -0.09 -0.04 1.79 1.87 1wfeA8 LYS 64 HG2 0.11 -0.08 -0.11 -0.04 1.46 1.34 1wfeA8 LYS 64 HG3 0.16 0.08 -0.55 -0.04 1.46 1.11 1wfeA8 LYS 64 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.70 1wfeA8 LYS 64 HD3 0.07 0.01 -0.05 -0.04 1.68 1.66 1wfeA8 LYS 64 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 1wfeA8 LYS 64 HE3 0.07 0.24 0.07 -0.04 2.99 3.32 1wfeA8 LEU 65 H 0.01 -0.08 -0.29 -0.55 8.37 7.47 1wfeA8 LEU 65 HA -0.02 -0.04 0.25 -0.75 4.35 3.79 1wfeA8 LEU 65 HB2 -0.04 0.38 0.02 -0.04 1.64 1.95 1wfeA8 LEU 65 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.43 1wfeA8 LEU 65 HG -0.21 -0.08 0.01 -0.04 1.64 1.32 1wfeA8 LEU 65 HD13 -0.16 0.01 -0.20 -0.04 0.93 0.54 1wfeA8 LEU 65 HD23 -0.13 -0.00 -0.01 -0.04 0.89 0.71 1wfeA8 GLU 66 H -0.01 0.05 0.07 -0.55 8.60 8.17 1wfeA8 GLU 66 HA 0.01 0.24 0.53 -0.75 4.29 4.32 1wfeA8 GLU 66 HB2 0.01 -0.01 0.13 -0.04 2.09 2.19 1wfeA8 GLU 66 HB3 0.00 -0.04 0.18 -0.04 1.99 2.09 1wfeA8 GLU 66 HG2 0.01 0.07 0.08 -0.04 2.34 2.46 1wfeA8 GLU 66 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 1wfeA8 VAL 67 H -0.00 0.58 -0.93 -0.55 8.24 7.34 1wfeA8 VAL 67 HA -0.01 0.13 0.85 -0.75 4.13 4.35 1wfeA8 VAL 67 HB -0.01 -0.02 0.02 -0.04 2.12 2.07 1wfeA8 VAL 67 HG13 -0.03 -0.03 -0.24 -0.04 0.97 0.63 1wfeA8 VAL 67 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.89 1wfeA8 ALA 68 H 0.00 0.23 -0.19 -0.55 8.40 7.89 1wfeA8 ALA 68 HA 0.01 0.21 0.84 -0.75 4.34 4.64 1wfeA8 ALA 68 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1wfeA8 LYS 69 H 0.00 0.26 -0.02 -0.55 8.42 8.10 1wfeA8 LYS 69 HA 0.00 0.27 0.90 -0.75 4.32 4.73 1wfeA8 LYS 69 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.84 1wfeA8 LYS 69 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.76 1wfeA8 LYS 69 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1wfeA8 LYS 69 HG3 0.00 0.21 -0.09 -0.04 1.46 1.53 1wfeA8 LYS 69 HD2 -0.00 -0.29 -0.45 -0.04 1.69 0.91 1wfeA8 LYS 69 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 1wfeA8 LYS 69 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1wfeA8 LYS 69 HE3 0.00 0.05 -0.06 -0.04 2.99 2.94 1wfeA8 PRO 70 HA 0.00 0.13 0.38 -0.51 4.44 4.44 1wfeA8 PRO 70 HB2 0.00 0.06 0.03 -0.04 2.28 2.34 1wfeA8 PRO 70 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1wfeA8 PRO 70 HG2 0.00 0.03 0.00 -0.04 2.03 2.02 1wfeA8 PRO 70 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1wfeA8 PRO 70 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 1wfeA8 PRO 70 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 1wfeA8 ARG 71 H -0.00 -0.05 -0.61 -0.55 8.46 7.24 1wfeA8 ARG 71 HA -0.00 0.04 0.30 -0.75 4.34 3.93 1wfeA8 ARG 71 HB2 -0.00 -0.05 0.02 -0.04 1.90 1.82 1wfeA8 ARG 71 HB3 -0.00 0.01 -0.05 -0.04 1.80 1.72 1wfeA8 ARG 71 HG2 -0.00 0.03 0.00 -0.04 1.67 1.65 1wfeA8 ARG 71 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.58 1wfeA8 ARG 71 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1wfeA8 ARG 71 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1wfeA8 MET 72 H -0.00 0.07 -0.18 -0.55 8.47 7.81 1wfeA8 MET 72 HA -0.00 -0.07 0.32 -0.75 4.52 4.02 1wfeA8 MET 72 HB2 0.00 -0.00 -0.02 -0.04 2.15 2.09 1wfeA8 MET 72 HB3 0.00 -0.04 0.09 -0.04 2.03 2.04 1wfeA8 MET 72 HG2 0.00 0.20 0.05 -0.04 2.63 2.84 1wfeA8 MET 72 HG3 0.00 0.03 -0.10 -0.04 2.56 2.45 1wfeA8 MET 72 HE3 0.00 0.07 0.01 -0.04 2.10 2.14 1wfeA8 ALA 73 H 0.00 0.15 0.24 -0.55 8.40 8.25 1wfeA8 ALA 73 HA 0.00 0.10 0.58 -0.75 4.34 4.27 1wfeA8 ALA 73 HB3 0.00 0.04 0.00 -0.04 1.41 1.41 1wfeA8 ALA 74 H 0.00 0.26 0.15 -0.55 8.40 8.26 1wfeA8 ALA 74 HA 0.00 0.12 0.89 -0.75 4.34 4.60 1wfeA8 ALA 74 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1wfeA8 THR 75 H 0.00 0.19 0.07 -0.55 8.28 7.99 1wfeA8 THR 75 HA 0.00 0.24 0.91 -0.75 4.39 4.79 1wfeA8 THR 75 HB 0.00 0.01 0.21 -0.04 4.32 4.50 1wfeA8 THR 75 HG23 0.00 0.03 -0.12 -0.04 1.22 1.09 1wfeA8 GLN 76 H 0.00 0.23 -0.19 -0.55 8.47 7.98 1wfeA8 GLN 76 HA 0.00 0.17 0.72 -0.75 4.36 4.50 1wfeA8 GLN 76 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 1wfeA8 GLN 76 HB3 0.01 0.08 -0.13 -0.04 2.02 1.93 1wfeA8 GLN 76 HG2 0.01 -0.14 0.03 -0.04 2.40 2.26 1wfeA8 GLN 76 HG3 0.01 0.11 -0.04 -0.04 2.39 2.43 1wfeA8 GLN 76 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 1wfeA8 GLN 76 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1wfeA8 LYS 77 H 0.01 0.18 0.07 -0.55 8.42 8.13 1wfeA8 LYS 77 HA 0.01 0.22 0.78 -0.75 4.32 4.57 1wfeA8 LYS 77 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 1wfeA8 LYS 77 HB3 0.01 0.01 0.24 -0.04 1.79 2.01 1wfeA8 LYS 77 HG2 0.00 0.03 0.01 -0.04 1.46 1.47 1wfeA8 LYS 77 HG3 0.00 -0.01 -0.14 -0.04 1.46 1.27 1wfeA8 LYS 77 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1wfeA8 LYS 77 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1wfeA8 LYS 77 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1wfeA8 LYS 77 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1wfeA8 LEU 78 H 0.01 0.26 -0.52 -0.55 8.37 7.58 1wfeA8 LEU 78 HA 0.01 0.09 0.46 -0.75 4.35 4.15 1wfeA8 LEU 78 HB2 0.02 -0.06 0.03 -0.04 1.64 1.59 1wfeA8 LEU 78 HB3 0.01 0.22 -0.02 -0.04 1.64 1.81 1wfeA8 LEU 78 HG 0.01 -0.14 -0.13 -0.04 1.64 1.34 1wfeA8 LEU 78 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1wfeA8 LEU 78 HD23 0.01 0.02 -0.07 -0.04 0.89 0.80 1wfeA8 VAL 79 H 0.02 0.19 0.04 -0.55 8.24 7.95 1wfeA8 VAL 79 HA 0.03 0.23 0.82 -0.75 4.13 4.45 1wfeA8 VAL 79 HB 0.05 0.07 0.22 -0.04 2.12 2.42 1wfeA8 VAL 79 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1wfeA8 VAL 79 HG23 0.04 -0.00 0.05 -0.04 0.95 0.99 1wfeA8 ARG 80 H 0.02 0.12 -0.49 -0.55 8.46 7.57 1wfeA8 ARG 80 HA 0.04 0.20 0.83 -0.75 4.34 4.65 1wfeA8 ARG 80 HB2 0.03 -0.01 0.00 -0.04 1.90 1.87 1wfeA8 ARG 80 HB3 0.02 -0.01 0.13 -0.04 1.80 1.91 1wfeA8 ARG 80 HG2 0.02 -0.01 0.01 -0.04 1.67 1.64 1wfeA8 ARG 80 HG3 0.02 0.00 -0.16 -0.04 1.67 1.50 1wfeA8 ARG 80 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1wfeA8 ARG 80 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1wfeA8 SER 81 H 0.04 0.39 -0.07 -0.55 8.46 8.28 1wfeA8 SER 81 HA 0.02 0.07 0.69 -0.75 4.49 4.51 1wfeA8 SER 81 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.91 1wfeA8 SER 81 HB3 0.02 0.03 -0.27 -0.04 3.93 3.67 1wfeA8 GLY 82 H 0.01 0.12 -0.05 -0.55 8.43 7.97 1wfeA8 GLY 82 HA2 0.01 0.20 0.56 -0.51 4.01 4.27 1wfeA8 GLY 82 HA3 0.01 0.00 0.31 -0.51 4.01 3.83 1wfeA8 PRO 83 HA -0.00 -0.01 0.46 -0.51 4.44 4.38 1wfeA8 PRO 83 HB2 -0.01 0.06 0.02 -0.04 2.28 2.30 1wfeA8 PRO 83 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1wfeA8 PRO 83 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1wfeA8 PRO 83 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1wfeA8 PRO 83 HD2 -0.01 0.19 0.02 -0.04 3.68 3.84 1wfeA8 PRO 83 HD3 -0.00 0.05 -0.01 -0.04 3.65 3.65 1wfeA8 SER 84 H -0.01 0.16 0.28 -0.55 8.46 8.34 1wfeA8 SER 84 HA -0.02 0.14 0.41 -0.75 4.49 4.27 1wfeA8 SER 84 HB2 -0.01 -0.10 0.20 -0.04 3.95 4.01 1wfeA8 SER 84 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1wfeA8 SER 85 H -0.01 0.04 0.03 -0.55 8.46 7.98 1wfeA8 SER 85 HA -0.01 0.02 0.28 -0.75 4.49 4.02 1wfeA8 SER 85 HB2 -0.02 0.21 -0.12 -0.04 3.95 3.99 1wfeA8 SER 85 HB3 -0.01 -0.00 0.14 -0.04 3.93 4.01 1wfeA8 GLY 86 H -0.01 -0.05 -0.37 -0.55 8.43 7.46 1wfeA8 GLY 86 HA2 -0.01 0.14 0.08 -0.51 4.01 3.71 1wfeA8 GLY 86 HA3 -0.01 -0.01 0.12 -0.51 4.01 3.60