============================================================================= 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 -17.068 0.567 -16.511 -99.200 -91.000 TYR 26 0.840 -6.795 2.691 -14.478 -99.200 -91.000 PHE 30 1.000 6.159 0.978 -2.891 -99.200 -91.000 TYR 45 0.840 6.575 15.527 -9.843 -99.200 -91.000 PHE 50 1.000 3.424 5.357 -9.059 -99.200 -91.000 HIS 54 0.900 2.184 2.488 -1.438 -99.200 -91.000 HIS 56 0.900 1.744 13.016 -1.017 -99.200 -91.000 HIS 60 0.900 5.232 7.621 -6.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfeA1 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 1wfeA1 GLY 1 HA3 0.00 -0.05 0.12 -0.51 4.01 3.57 1wfeA1 SER 2 H 0.00 0.13 -0.01 -0.55 8.46 8.04 1wfeA1 SER 2 HA 0.00 0.12 0.68 -0.75 4.49 4.54 1wfeA1 SER 2 HB2 0.00 0.09 -0.23 -0.04 3.95 3.77 1wfeA1 SER 2 HB3 0.00 -0.05 0.11 -0.04 3.93 3.96 1wfeA1 SER 3 H 0.00 0.29 0.15 -0.55 8.46 8.36 1wfeA1 SER 3 HA 0.00 0.15 0.60 -0.75 4.49 4.48 1wfeA1 SER 3 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.77 1wfeA1 SER 3 HB3 0.00 -0.05 0.08 -0.04 3.93 3.92 1wfeA1 GLY 4 H 0.00 0.23 0.16 -0.55 8.43 8.27 1wfeA1 GLY 4 HA2 0.00 0.05 0.47 -0.51 4.01 4.02 1wfeA1 GLY 4 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 1wfeA1 SER 5 H 0.00 0.25 0.19 -0.55 8.46 8.36 1wfeA1 SER 5 HA 0.00 0.16 0.81 -0.75 4.49 4.71 1wfeA1 SER 5 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 1wfeA1 SER 5 HB3 0.00 0.08 0.05 -0.04 3.93 4.03 1wfeA1 SER 6 H 0.00 0.21 0.20 -0.55 8.46 8.33 1wfeA1 SER 6 HA 0.00 0.19 0.91 -0.75 4.49 4.84 1wfeA1 SER 6 HB2 0.00 0.00 -0.10 -0.04 3.95 3.81 1wfeA1 SER 6 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 1wfeA1 GLY 7 H 0.00 0.11 0.05 -0.55 8.43 8.04 1wfeA1 GLY 7 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 1wfeA1 GLY 7 HA3 0.00 0.23 0.92 -0.51 4.01 4.65 1wfeA1 CYS 8 H 0.00 0.22 0.16 -0.55 8.50 8.33 1wfeA1 CYS 8 HA 0.00 0.10 0.52 -0.75 4.58 4.44 1wfeA1 CYS 8 HB2 0.00 0.03 0.03 -0.04 2.97 2.99 1wfeA1 CYS 8 HB3 0.00 0.18 -0.15 -0.04 2.97 2.96 1wfeA1 SER 9 H 0.00 0.28 0.18 -0.55 8.46 8.37 1wfeA1 SER 9 HA 0.00 0.10 0.81 -0.75 4.49 4.65 1wfeA1 SER 9 HB2 0.00 -0.02 0.01 -0.04 3.95 3.89 1wfeA1 SER 9 HB3 0.00 0.11 0.05 -0.04 3.93 4.04 1wfeA1 GLU 10 H -0.00 0.08 0.14 -0.55 8.60 8.27 1wfeA1 GLU 10 HA -0.00 0.12 0.46 -0.75 4.29 4.11 1wfeA1 GLU 10 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 1wfeA1 GLU 10 HB3 -0.00 0.02 0.10 -0.04 1.99 2.08 1wfeA1 GLU 10 HG2 -0.00 -0.04 0.10 -0.04 2.34 2.35 1wfeA1 GLU 10 HG3 -0.00 0.02 -0.17 -0.04 2.34 2.15 1wfeA1 VAL 11 H -0.00 0.17 0.10 -0.55 8.24 7.96 1wfeA1 VAL 11 HA -0.00 0.02 0.42 -0.75 4.13 3.82 1wfeA1 VAL 11 HB 0.00 0.26 -0.07 -0.04 2.12 2.27 1wfeA1 VAL 11 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.86 1wfeA1 VAL 11 HG23 -0.00 -0.03 -0.10 -0.04 0.95 0.78 1wfeA1 ASN 12 H -0.00 0.21 0.04 -0.55 8.53 8.23 1wfeA1 ASN 12 HA -0.00 0.18 0.91 -0.75 4.76 5.10 1wfeA1 ASN 12 HB2 -0.00 0.00 0.16 -0.04 2.88 3.00 1wfeA1 ASN 12 HB3 -0.00 0.03 0.03 -0.04 2.79 2.80 1wfeA1 ASN 12 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 1wfeA1 ASN 12 HD22 -0.00 0.00 -0.08 -0.04 7.74 7.62 1wfeA1 VAL 13 H -0.00 0.26 0.01 -0.55 8.24 7.96 1wfeA1 VAL 13 HA -0.00 0.14 0.90 -0.75 4.13 4.42 1wfeA1 VAL 13 HB -0.00 -0.02 -0.01 -0.04 2.12 2.06 1wfeA1 VAL 13 HG13 -0.00 0.06 -0.18 -0.04 0.97 0.81 1wfeA1 VAL 13 HG23 -0.00 0.00 -0.30 -0.04 0.95 0.61 1wfeA1 VAL 14 H -0.00 0.13 0.08 -0.55 8.24 7.90 1wfeA1 VAL 14 HA -0.00 -0.03 0.41 -0.75 4.13 3.75 1wfeA1 VAL 14 HB -0.00 0.01 0.12 -0.04 2.12 2.21 1wfeA1 VAL 14 HG13 -0.00 0.02 -0.03 -0.04 0.97 0.91 1wfeA1 VAL 14 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.94 1wfeA1 LYS 15 H -0.00 0.03 0.20 -0.55 8.42 8.09 1wfeA1 LYS 15 HA -0.00 -0.00 0.36 -0.75 4.32 3.92 1wfeA1 LYS 15 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 1wfeA1 LYS 15 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.88 1wfeA1 LYS 15 HG2 -0.00 0.02 -0.22 -0.04 1.46 1.21 1wfeA1 LYS 15 HG3 -0.00 0.03 -0.07 -0.04 1.46 1.37 1wfeA1 LYS 15 HD2 -0.00 -0.13 0.09 -0.04 1.69 1.61 1wfeA1 LYS 15 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1wfeA1 LYS 15 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1wfeA1 LYS 15 HE3 -0.00 -0.00 0.06 -0.04 2.99 3.00 1wfeA1 GLU 16 H -0.00 0.03 0.17 -0.55 8.60 8.25 1wfeA1 GLU 16 HA -0.00 0.12 0.64 -0.75 4.29 4.29 1wfeA1 GLU 16 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 1wfeA1 GLU 16 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 1wfeA1 GLU 16 HG2 -0.00 -0.07 0.10 -0.04 2.34 2.33 1wfeA1 GLU 16 HG3 -0.00 0.07 -0.19 -0.04 2.34 2.18 1wfeA1 ARG 17 H -0.00 0.08 0.16 -0.55 8.46 8.14 1wfeA1 ARG 17 HA -0.01 0.15 0.50 -0.75 4.34 4.22 1wfeA1 ARG 17 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 1wfeA1 ARG 17 HB3 -0.01 0.06 -0.06 -0.04 1.80 1.74 1wfeA1 ARG 17 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 1wfeA1 ARG 17 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.64 1wfeA1 ARG 17 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1wfeA1 ARG 17 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1wfeA1 PRO 18 HA -0.00 0.06 0.41 -0.51 4.44 4.40 1wfeA1 PRO 18 HB2 -0.01 0.06 0.14 -0.04 2.28 2.43 1wfeA1 PRO 18 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 1wfeA1 PRO 18 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1wfeA1 PRO 18 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1wfeA1 PRO 18 HD2 -0.01 0.06 0.14 -0.04 3.68 3.83 1wfeA1 PRO 18 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 1wfeA1 LYS 19 H -0.00 0.31 0.27 -0.55 8.42 8.44 1wfeA1 LYS 19 HA -0.01 -0.02 0.27 -0.75 4.32 3.81 1wfeA1 LYS 19 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 1wfeA1 LYS 19 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 1wfeA1 LYS 19 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.36 1wfeA1 LYS 19 HG3 0.01 0.07 -0.06 -0.04 1.46 1.43 1wfeA1 LYS 19 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1wfeA1 LYS 19 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1wfeA1 LYS 19 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1wfeA1 LYS 19 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1wfeA1 THR 20 H -0.01 0.14 0.13 -0.55 8.28 7.99 1wfeA1 THR 20 HA -0.01 0.12 0.97 -0.75 4.39 4.72 1wfeA1 THR 20 HB -0.02 -0.10 0.01 -0.04 4.32 4.17 1wfeA1 THR 20 HG23 -0.02 0.06 -0.08 -0.04 1.22 1.14 1wfeA1 ASP 21 H 0.00 0.15 0.11 -0.55 8.40 8.11 1wfeA1 ASP 21 HA 0.02 0.05 0.32 -0.75 4.63 4.26 1wfeA1 ASP 21 HB2 0.01 -0.09 0.13 -0.04 2.71 2.72 1wfeA1 ASP 21 HB3 0.01 0.00 0.01 -0.04 2.70 2.68 1wfeA1 GLU 22 H 0.01 -0.02 -0.13 -0.55 8.60 7.91 1wfeA1 GLU 22 HA 0.04 0.02 0.38 -0.75 4.29 3.98 1wfeA1 GLU 22 HB2 -0.00 0.01 -0.03 -0.04 2.09 2.03 1wfeA1 GLU 22 HB3 0.01 -0.04 -0.13 -0.04 1.99 1.78 1wfeA1 GLU 22 HG2 0.02 0.01 -0.02 -0.04 2.34 2.30 1wfeA1 GLU 22 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1wfeA1 HIS 23 H 0.10 -0.02 0.14 -0.55 8.41 8.09 1wfeA1 HIS 23 HA -0.01 0.27 0.91 -0.75 4.63 5.05 1wfeA1 HIS 23 HB2 0.00 0.03 0.07 -0.04 3.26 3.32 1wfeA1 HIS 23 HB3 0.01 -0.02 0.10 -0.04 3.20 3.24 1wfeA1 HIS 23 HD2 -0.00 0.06 0.02 -0.04 6.97 7.00 1wfeA1 HIS 23 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 1wfeA1 LYS 24 H 0.08 0.01 0.10 -0.55 8.42 8.06 1wfeA1 LYS 24 HA -0.12 0.07 0.51 -0.75 4.32 4.03 1wfeA1 LYS 24 HB2 -0.14 0.01 0.02 -0.04 1.87 1.72 1wfeA1 LYS 24 HB3 0.01 0.13 -0.16 -0.04 1.79 1.73 1wfeA1 LYS 24 HG2 0.17 -0.17 0.05 -0.04 1.46 1.47 1wfeA1 LYS 24 HG3 0.18 0.37 0.16 -0.04 1.46 2.13 1wfeA1 LYS 24 HD2 0.22 -0.00 -0.02 -0.04 1.69 1.85 1wfeA1 LYS 24 HD3 0.20 -0.00 -0.05 -0.04 1.68 1.78 1wfeA1 LYS 24 HE2 0.13 -0.06 -0.02 -0.04 2.99 3.00 1wfeA1 LYS 24 HE3 0.19 0.01 -0.01 -0.04 2.99 3.15 1wfeA1 SER 25 H -0.18 0.21 0.07 -0.55 8.46 8.02 1wfeA1 SER 25 HA 0.03 0.48 0.92 -0.75 4.49 5.17 1wfeA1 SER 25 HB2 -0.04 -0.02 -0.02 -0.04 3.95 3.82 1wfeA1 SER 25 HB3 -0.00 -0.01 -0.16 -0.04 3.93 3.72 1wfeA1 TYR 26 H 0.24 0.54 0.23 -0.55 8.29 8.75 1wfeA1 TYR 26 HA -0.01 0.15 0.89 -0.75 4.56 4.83 1wfeA1 TYR 26 HB2 0.00 0.03 0.07 -0.04 3.06 3.12 1wfeA1 TYR 26 HB3 -0.02 0.04 -0.02 -0.04 2.98 2.94 1wfeA1 TYR 26 HD2 -0.00 0.16 -0.22 -0.04 7.15 7.05 1wfeA1 TYR 26 HE2 0.01 0.13 -0.09 -0.04 6.85 6.86 1wfeA1 SER 27 H 0.05 0.15 0.12 -0.55 8.46 8.23 1wfeA1 SER 27 HA 0.05 0.11 0.56 -0.75 4.49 4.45 1wfeA1 SER 27 HB2 0.03 0.06 0.03 -0.04 3.95 4.01 1wfeA1 SER 27 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 1wfeA1 CYS 28 H 0.07 0.25 0.16 -0.55 8.50 8.43 1wfeA1 CYS 28 HA 0.05 0.03 0.40 -0.75 4.58 4.31 1wfeA1 CYS 28 HB2 0.14 0.06 0.14 -0.04 2.97 3.27 1wfeA1 CYS 28 HB3 0.18 0.05 0.09 -0.04 2.97 3.26 1wfeA1 SER 29 H -0.20 0.30 0.37 -0.55 8.46 8.38 1wfeA1 SER 29 HA -0.05 0.17 0.76 -0.75 4.49 4.61 1wfeA1 SER 29 HB2 -1.19 0.13 0.15 -0.04 3.95 2.99 1wfeA1 SER 29 HB3 -0.27 -0.05 0.24 -0.04 3.93 3.80 1wfeA1 PHE 30 H 0.31 0.05 -0.50 -0.55 8.34 7.65 1wfeA1 PHE 30 HA 0.21 0.26 0.85 -0.75 4.62 5.19 1wfeA1 PHE 30 HB2 0.30 0.03 -0.01 -0.04 3.15 3.43 1wfeA1 PHE 30 HB3 0.26 -0.12 -0.03 -0.04 3.06 3.13 1wfeA1 PHE 30 HD2 0.07 -0.02 -0.32 -0.04 7.28 6.97 1wfeA1 PHE 30 HE2 -0.06 0.04 -0.15 -0.04 7.38 7.16 1wfeA1 PHE 30 HZ -0.10 -0.03 -0.03 -0.04 7.32 7.12 1wfeA1 LYS 31 H -0.67 0.24 0.09 -0.55 8.42 7.52 1wfeA1 LYS 31 HA -0.22 0.04 0.48 -0.75 4.32 3.87 1wfeA1 LYS 31 HB2 -0.23 0.04 0.12 -0.04 1.87 1.76 1wfeA1 LYS 31 HB3 -0.50 0.03 0.21 -0.04 1.79 1.49 1wfeA1 LYS 31 HG2 -0.20 -0.00 -0.05 -0.04 1.46 1.17 1wfeA1 LYS 31 HG3 -0.15 -0.02 -0.02 -0.04 1.46 1.23 1wfeA1 LYS 31 HD2 -0.11 0.03 0.03 -0.04 1.69 1.59 1wfeA1 LYS 31 HD3 -0.08 -0.01 -0.00 -0.04 1.68 1.54 1wfeA1 LYS 31 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.90 1wfeA1 LYS 31 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.86 1wfeA1 GLY 32 H -0.09 0.22 0.33 -0.55 8.43 8.34 1wfeA1 GLY 32 HA2 0.02 -0.01 0.28 -0.51 4.01 3.79 1wfeA1 GLY 32 HA3 0.01 0.22 0.92 -0.51 4.01 4.65 1wfeA1 CYS 33 H 0.14 0.24 0.19 -0.55 8.50 8.52 1wfeA1 CYS 33 HA 0.22 0.10 0.72 -0.75 4.58 4.86 1wfeA1 CYS 33 HB2 0.62 0.14 -0.17 -0.04 2.97 3.52 1wfeA1 CYS 33 HB3 0.50 0.05 -0.01 -0.04 2.97 3.47 1wfeA1 THR 34 H 0.10 0.17 0.08 -0.55 8.28 8.08 1wfeA1 THR 34 HA 0.06 0.27 0.92 -0.75 4.39 4.88 1wfeA1 THR 34 HB 0.03 0.02 0.21 -0.04 4.32 4.54 1wfeA1 THR 34 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 1wfeA1 ASP 35 H 0.08 0.09 -0.04 -0.55 8.40 7.98 1wfeA1 ASP 35 HA 0.03 0.21 0.93 -0.75 4.63 5.05 1wfeA1 ASP 35 HB2 0.01 -0.08 0.10 -0.04 2.71 2.70 1wfeA1 ASP 35 HB3 0.00 0.07 0.05 -0.04 2.70 2.79 1wfeA1 VAL 36 H 0.03 0.18 0.20 -0.55 8.24 8.10 1wfeA1 VAL 36 HA 0.06 0.41 0.98 -0.75 4.13 4.83 1wfeA1 VAL 36 HB 0.05 -0.05 -0.11 -0.04 2.12 1.96 1wfeA1 VAL 36 HG13 0.03 -0.02 -0.55 -0.04 0.97 0.39 1wfeA1 VAL 36 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 1wfeA1 GLU 37 H 0.11 0.39 0.30 -0.55 8.60 8.85 1wfeA1 GLU 37 HA 0.05 0.11 0.74 -0.75 4.29 4.44 1wfeA1 GLU 37 HB2 0.07 0.14 0.04 -0.04 2.09 2.31 1wfeA1 GLU 37 HB3 0.05 -0.11 0.15 -0.04 1.99 2.04 1wfeA1 GLU 37 HG2 0.04 -0.04 -0.57 -0.04 2.34 1.73 1wfeA1 GLU 37 HG3 0.03 -0.17 0.01 -0.04 2.34 2.17 1wfeA1 LEU 38 H 0.06 0.09 0.21 -0.55 8.37 8.20 1wfeA1 LEU 38 HA 0.10 0.33 0.62 -0.75 4.35 4.65 1wfeA1 LEU 38 HB2 0.06 -0.08 0.17 -0.04 1.64 1.75 1wfeA1 LEU 38 HB3 0.07 0.04 0.13 -0.04 1.64 1.84 1wfeA1 LEU 38 HG 0.04 -0.07 0.16 -0.04 1.64 1.74 1wfeA1 LEU 38 HD13 0.03 0.01 0.07 -0.04 0.93 0.99 1wfeA1 LEU 38 HD23 0.04 0.01 0.07 -0.04 0.89 0.97 1wfeA1 VAL 39 H 0.08 -0.07 -0.06 -0.55 8.24 7.64 1wfeA1 VAL 39 HA 0.08 0.20 0.62 -0.75 4.13 4.28 1wfeA1 VAL 39 HB -0.03 -0.01 0.04 -0.04 2.12 2.07 1wfeA1 VAL 39 HG13 0.03 0.01 -0.01 -0.04 0.97 0.95 1wfeA1 VAL 39 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 1wfeA1 ALA 40 H -0.28 0.17 0.04 -0.55 8.40 7.78 1wfeA1 ALA 40 HA -0.47 0.20 0.88 -0.75 4.34 4.19 1wfeA1 ALA 40 HB3 -1.39 0.02 0.02 -0.04 1.41 0.01 1wfeA1 VAL 41 H -0.07 0.27 -0.02 -0.55 8.24 7.86 1wfeA1 VAL 41 HA -0.01 0.05 0.51 -0.75 4.13 3.93 1wfeA1 VAL 41 HB 0.09 0.26 0.12 -0.04 2.12 2.55 1wfeA1 VAL 41 HG13 0.12 0.03 -0.20 -0.04 0.97 0.87 1wfeA1 VAL 41 HG23 0.03 -0.03 -0.08 -0.04 0.95 0.83 1wfeA1 ILE 42 H 0.00 0.20 0.25 -0.55 8.25 8.15 1wfeA1 ILE 42 HA 0.06 0.35 0.68 -0.75 4.18 4.52 1wfeA1 ILE 42 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 1wfeA1 ILE 42 HG12 -0.09 0.13 -0.18 -0.04 1.49 1.30 1wfeA1 ILE 42 HG13 -0.04 0.01 -0.12 -0.04 1.21 1.02 1wfeA1 ILE 42 HG23 0.04 -0.03 -0.29 -0.04 0.93 0.61 1wfeA1 ILE 42 HD13 -0.06 -0.02 -0.43 -0.04 0.88 0.33 1wfeA1 CYS 43 H 0.21 0.42 0.26 -0.55 8.50 8.84 1wfeA1 CYS 43 HA 0.20 0.27 0.78 -0.75 4.58 5.08 1wfeA1 CYS 43 HB2 0.23 0.26 0.09 -0.04 2.97 3.51 1wfeA1 CYS 43 HB3 0.28 -0.24 0.25 -0.04 2.97 3.22 1wfeA1 PRO 44 HA 0.01 0.14 0.35 -0.51 4.44 4.43 1wfeA1 PRO 44 HB2 -0.20 0.05 0.10 -0.04 2.28 2.19 1wfeA1 PRO 44 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1wfeA1 PRO 44 HG2 0.20 -0.01 -0.00 -0.04 2.03 2.18 1wfeA1 PRO 44 HG3 0.10 0.06 0.07 -0.04 2.03 2.23 1wfeA1 PRO 44 HD2 0.30 0.04 0.24 -0.04 3.68 4.22 1wfeA1 PRO 44 HD3 0.13 0.33 0.26 -0.04 3.65 4.33 1wfeA1 TYR 45 H 0.33 -0.14 -0.90 -0.55 8.29 7.02 1wfeA1 TYR 45 HA 0.03 0.30 0.90 -0.75 4.56 5.04 1wfeA1 TYR 45 HB2 0.07 -0.14 0.10 -0.04 3.06 3.05 1wfeA1 TYR 45 HB3 0.04 0.03 -0.02 -0.04 2.98 2.99 1wfeA1 TYR 45 HD2 0.02 -0.03 -0.07 -0.04 7.15 7.03 1wfeA1 TYR 45 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1wfeA1 CYS 46 H 0.26 0.00 0.09 -0.55 8.50 8.30 1wfeA1 CYS 46 HA 0.12 0.23 0.67 -0.75 4.58 4.84 1wfeA1 CYS 46 HB2 0.14 0.12 0.11 -0.04 2.97 3.30 1wfeA1 CYS 46 HB3 0.16 -0.16 0.11 -0.04 2.97 3.03 1wfeA1 GLU 47 H 0.14 0.09 -0.14 -0.55 8.60 8.14 1wfeA1 GLU 47 HA 0.07 0.16 0.33 -0.75 4.29 4.09 1wfeA1 GLU 47 HB2 0.04 0.17 -0.25 -0.04 2.09 2.01 1wfeA1 GLU 47 HB3 0.03 -0.04 0.19 -0.04 1.99 2.12 1wfeA1 GLU 47 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 1wfeA1 GLU 47 HG3 0.04 0.03 -0.29 -0.04 2.34 2.08 1wfeA1 LYS 48 H 0.18 -0.04 0.05 -0.55 8.42 8.06 1wfeA1 LYS 48 HA -0.11 0.24 0.91 -0.75 4.32 4.61 1wfeA1 LYS 48 HB2 0.16 -0.11 -0.05 -0.04 1.87 1.83 1wfeA1 LYS 48 HB3 -0.58 0.08 0.04 -0.04 1.79 1.29 1wfeA1 LYS 48 HG2 -0.03 0.13 -0.08 -0.04 1.46 1.44 1wfeA1 LYS 48 HG3 0.08 0.04 -0.28 -0.04 1.46 1.26 1wfeA1 LYS 48 HD2 0.09 0.01 0.02 -0.04 1.69 1.76 1wfeA1 LYS 48 HD3 -0.09 0.00 0.05 -0.04 1.68 1.61 1wfeA1 LYS 48 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 1wfeA1 LYS 48 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 1wfeA1 ASN 49 H -0.33 0.18 0.14 -0.55 8.53 7.97 1wfeA1 ASN 49 HA -0.12 0.32 0.66 -0.75 4.76 4.86 1wfeA1 ASN 49 HB2 -0.10 -0.03 -0.06 -0.04 2.88 2.65 1wfeA1 ASN 49 HB3 -0.13 0.07 0.08 -0.04 2.79 2.77 1wfeA1 ASN 49 HD21 -0.00 0.37 -0.38 -0.04 7.03 6.97 1wfeA1 ASN 49 HD22 0.09 -0.05 -0.32 -0.04 7.74 7.42 1wfeA1 PHE 50 H 0.09 0.71 0.30 -0.55 8.34 8.89 1wfeA1 PHE 50 HA 0.07 -0.09 0.83 -0.75 4.62 4.68 1wfeA1 PHE 50 HB2 0.09 0.05 -0.12 -0.04 3.15 3.13 1wfeA1 PHE 50 HB3 0.14 -0.04 0.01 -0.04 3.06 3.13 1wfeA1 PHE 50 HD2 0.03 -0.01 -0.14 -0.04 7.28 7.13 1wfeA1 PHE 50 HE2 -0.14 0.01 -0.13 -0.04 7.38 7.08 1wfeA1 PHE 50 HZ -0.30 -0.03 -0.08 -0.04 7.32 6.87 1wfeA1 CYS 51 H 0.27 0.12 0.04 -0.55 8.50 8.38 1wfeA1 CYS 51 HA 0.07 0.22 0.65 -0.75 4.58 4.77 1wfeA1 CYS 51 HB2 -0.00 0.01 -0.01 -0.04 2.97 2.92 1wfeA1 CYS 51 HB3 0.06 0.17 -0.03 -0.04 2.97 3.13 1wfeA1 LEU 52 H 0.02 0.21 0.09 -0.55 8.37 8.15 1wfeA1 LEU 52 HA 0.03 0.09 0.30 -0.75 4.35 4.01 1wfeA1 LEU 52 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.68 1wfeA1 LEU 52 HB3 -0.02 0.07 -0.04 -0.04 1.64 1.61 1wfeA1 LEU 52 HG 0.00 0.04 0.03 -0.04 1.64 1.67 1wfeA1 LEU 52 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1wfeA1 LEU 52 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 1wfeA1 ARG 53 H -0.09 0.02 -0.42 -0.55 8.46 7.43 1wfeA1 ARG 53 HA -0.11 0.11 0.41 -0.75 4.34 3.98 1wfeA1 ARG 53 HB2 -0.36 -0.07 -0.00 -0.04 1.90 1.42 1wfeA1 ARG 53 HB3 -0.38 0.08 -0.03 -0.04 1.80 1.44 1wfeA1 ARG 53 HG2 -0.10 -0.07 -0.01 -0.04 1.67 1.45 1wfeA1 ARG 53 HG3 -0.14 0.02 0.00 -0.04 1.67 1.51 1wfeA1 ARG 53 HD2 -0.11 0.04 0.02 -0.04 3.22 3.12 1wfeA1 ARG 53 HD3 -0.09 0.01 0.01 -0.04 3.22 3.11 1wfeA1 HIS 54 H -0.06 0.23 -0.35 -0.55 8.41 7.68 1wfeA1 HIS 54 HA -0.13 0.17 0.75 -0.75 4.63 4.67 1wfeA1 HIS 54 HB2 0.06 -0.18 0.06 -0.04 3.26 3.16 1wfeA1 HIS 54 HB3 -0.12 0.06 0.01 -0.04 3.20 3.10 1wfeA1 HIS 54 HD2 -0.23 0.19 -0.26 -0.04 6.97 6.63 1wfeA1 HIS 54 HE1 -0.10 0.06 -0.09 -0.04 7.75 7.58 1wfeA1 ARG 55 H 0.05 0.28 -0.40 -0.55 8.46 7.83 1wfeA1 ARG 55 HA 0.20 0.07 0.31 -0.75 4.34 4.16 1wfeA1 ARG 55 HB2 0.12 -0.03 -0.10 -0.04 1.90 1.85 1wfeA1 ARG 55 HB3 0.08 -0.05 -0.10 -0.04 1.80 1.69 1wfeA1 ARG 55 HG2 0.04 0.04 0.04 -0.04 1.67 1.75 1wfeA1 ARG 55 HG3 0.21 -0.04 -0.31 -0.04 1.67 1.48 1wfeA1 ARG 55 HD2 0.07 -0.04 -0.05 -0.04 3.22 3.16 1wfeA1 ARG 55 HD3 0.02 0.05 0.05 -0.04 3.22 3.31 1wfeA1 HIS 56 H 0.09 0.08 -0.17 -0.55 8.41 7.86 1wfeA1 HIS 56 HA -0.10 0.08 0.33 -0.75 4.63 4.18 1wfeA1 HIS 56 HB2 -0.11 0.08 0.03 -0.04 3.26 3.22 1wfeA1 HIS 56 HB3 -0.18 -0.17 -0.04 -0.04 3.20 2.76 1wfeA1 HIS 56 HD2 -0.03 -0.00 -0.08 -0.04 6.97 6.82 1wfeA1 HIS 56 HE1 -0.04 0.03 0.01 -0.04 7.75 7.71 1wfeA1 GLN 57 H -0.32 0.13 0.12 -0.55 8.47 7.85 1wfeA1 GLN 57 HA -0.80 0.16 0.42 -0.75 4.36 3.39 1wfeA1 GLN 57 HB2 -0.39 -0.05 0.22 -0.04 2.15 1.90 1wfeA1 GLN 57 HB3 -0.38 0.04 0.05 -0.04 2.02 1.69 1wfeA1 GLN 57 HG2 -0.48 -0.04 0.05 -0.04 2.40 1.89 1wfeA1 GLN 57 HG3 -0.47 0.04 0.08 -0.04 2.39 2.00 1wfeA1 GLN 57 HE21 -0.56 -0.08 -0.02 -0.04 6.97 6.26 1wfeA1 GLN 57 HE22 -0.83 0.08 -0.04 -0.04 7.69 6.86 1wfeA1 SER 58 H -0.28 0.14 0.06 -0.55 8.46 7.84 1wfeA1 SER 58 HA -0.18 0.10 0.34 -0.75 4.49 4.00 1wfeA1 SER 58 HB2 -0.13 -0.02 0.12 -0.04 3.95 3.87 1wfeA1 SER 58 HB3 -0.10 0.02 -0.03 -0.04 3.93 3.78 1wfeA1 ASP 59 H -0.20 -0.08 -0.65 -0.55 8.40 6.92 1wfeA1 ASP 59 HA -0.16 0.07 0.29 -0.75 4.63 4.08 1wfeA1 ASP 59 HB2 -0.12 -0.07 -0.20 -0.04 2.71 2.28 1wfeA1 ASP 59 HB3 -0.10 0.06 -0.08 -0.04 2.70 2.54 1wfeA1 HIS 60 H -0.64 0.43 -0.35 -0.55 8.41 7.31 1wfeA1 HIS 60 HA -0.24 0.09 0.64 -0.75 4.63 4.36 1wfeA1 HIS 60 HB2 -0.10 -0.09 0.08 -0.04 3.26 3.12 1wfeA1 HIS 60 HB3 -0.33 0.17 0.06 -0.04 3.20 3.05 1wfeA1 HIS 60 HD2 -0.19 -0.03 -0.64 -0.04 6.97 6.07 1wfeA1 HIS 60 HE1 -0.35 -0.10 -0.17 -0.04 7.75 7.09 1wfeA1 ASP 61 H -0.13 0.46 -0.77 -0.55 8.40 7.41 1wfeA1 ASP 61 HA -0.02 0.03 0.28 -0.75 4.63 4.17 1wfeA1 ASP 61 HB2 0.14 0.01 -0.09 -0.04 2.71 2.74 1wfeA1 ASP 61 HB3 0.17 0.11 -0.00 -0.04 2.70 2.93 1wfeA1 CYS 62 H -0.21 0.28 -0.31 -0.55 8.50 7.72 1wfeA1 CYS 62 HA 0.26 0.03 0.28 -0.75 4.58 4.40 1wfeA1 CYS 62 HB2 -0.22 -0.01 -0.02 -0.04 2.97 2.68 1wfeA1 CYS 62 HB3 -0.10 -0.07 -0.04 -0.04 2.97 2.72 1wfeA1 GLU 63 H 0.12 0.10 0.20 -0.55 8.60 8.48 1wfeA1 GLU 63 HA 0.05 0.19 0.45 -0.75 4.29 4.22 1wfeA1 GLU 63 HB2 0.05 0.02 0.06 -0.04 2.09 2.19 1wfeA1 GLU 63 HB3 0.07 0.07 0.15 -0.04 1.99 2.24 1wfeA1 GLU 63 HG2 0.11 -0.06 0.14 -0.04 2.34 2.49 1wfeA1 GLU 63 HG3 0.08 -0.03 -0.04 -0.04 2.34 2.31 1wfeA1 LYS 64 H 0.09 -0.10 -0.22 -0.55 8.42 7.64 1wfeA1 LYS 64 HA 0.07 0.13 0.38 -0.75 4.32 4.14 1wfeA1 LYS 64 HB2 0.15 -0.17 -0.05 -0.04 1.87 1.76 1wfeA1 LYS 64 HB3 0.15 0.05 -0.07 -0.04 1.79 1.88 1wfeA1 LYS 64 HG2 0.12 -0.11 -0.14 -0.04 1.46 1.29 1wfeA1 LYS 64 HG3 0.19 -0.06 -0.53 -0.04 1.46 1.02 1wfeA1 LYS 64 HD2 0.07 0.03 -0.04 -0.04 1.69 1.71 1wfeA1 LYS 64 HD3 0.07 0.02 -0.05 -0.04 1.68 1.68 1wfeA1 LYS 64 HE2 0.06 0.22 0.04 -0.04 2.99 3.27 1wfeA1 LYS 64 HE3 0.09 -0.09 -0.01 -0.04 2.99 2.94 1wfeA1 LEU 65 H 0.00 -0.10 -0.36 -0.55 8.37 7.37 1wfeA1 LEU 65 HA -0.02 -0.06 0.24 -0.75 4.35 3.75 1wfeA1 LEU 65 HB2 -0.04 0.41 -0.04 -0.04 1.64 1.93 1wfeA1 LEU 65 HB3 -0.05 -0.01 -0.08 -0.04 1.64 1.46 1wfeA1 LEU 65 HG -0.18 -0.11 -0.02 -0.04 1.64 1.30 1wfeA1 LEU 65 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 1wfeA1 LEU 65 HD23 -0.13 0.00 0.01 -0.04 0.89 0.73 1wfeA1 GLU 66 H -0.01 0.04 0.06 -0.55 8.60 8.14 1wfeA1 GLU 66 HA 0.01 0.27 0.68 -0.75 4.29 4.49 1wfeA1 GLU 66 HB2 -0.00 -0.06 0.17 -0.04 2.09 2.16 1wfeA1 GLU 66 HB3 0.00 -0.00 0.21 -0.04 1.99 2.16 1wfeA1 GLU 66 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 1wfeA1 GLU 66 HG3 0.02 0.15 -0.02 -0.04 2.34 2.44 1wfeA1 VAL 67 H -0.01 0.42 -0.75 -0.55 8.24 7.35 1wfeA1 VAL 67 HA -0.01 0.09 0.80 -0.75 4.13 4.26 1wfeA1 VAL 67 HB -0.02 -0.04 0.00 -0.04 2.12 2.02 1wfeA1 VAL 67 HG13 -0.01 0.07 -0.12 -0.04 0.97 0.87 1wfeA1 VAL 67 HG23 -0.02 -0.05 -0.28 -0.04 0.95 0.55 1wfeA1 ALA 68 H -0.00 0.08 0.01 -0.55 8.40 7.94 1wfeA1 ALA 68 HA 0.00 0.13 0.44 -0.75 4.34 4.16 1wfeA1 ALA 68 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1wfeA1 LYS 69 H 0.00 0.07 0.15 -0.55 8.42 8.09 1wfeA1 LYS 69 HA 0.00 0.16 0.53 -0.75 4.32 4.25 1wfeA1 LYS 69 HB2 0.00 0.04 0.20 -0.04 1.87 2.07 1wfeA1 LYS 69 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 1wfeA1 LYS 69 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1wfeA1 LYS 69 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1wfeA1 LYS 69 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1wfeA1 LYS 69 HD3 0.00 -0.02 0.07 -0.04 1.68 1.69 1wfeA1 LYS 69 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1wfeA1 LYS 69 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1wfeA1 PRO 70 HA -0.00 0.08 0.35 -0.51 4.44 4.37 1wfeA1 PRO 70 HB2 0.00 -0.00 0.07 -0.04 2.28 2.31 1wfeA1 PRO 70 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1wfeA1 PRO 70 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 1wfeA1 PRO 70 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 1wfeA1 PRO 70 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1wfeA1 PRO 70 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 1wfeA1 ARG 71 H 0.00 0.05 -0.73 -0.55 8.46 7.24 1wfeA1 ARG 71 HA 0.00 0.15 0.86 -0.75 4.34 4.60 1wfeA1 ARG 71 HB2 -0.00 0.05 0.03 -0.04 1.90 1.93 1wfeA1 ARG 71 HB3 0.00 -0.01 -0.15 -0.04 1.80 1.60 1wfeA1 ARG 71 HG2 -0.00 -0.08 -0.00 -0.04 1.67 1.54 1wfeA1 ARG 71 HG3 -0.00 0.06 -0.23 -0.04 1.67 1.45 1wfeA1 ARG 71 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.14 1wfeA1 ARG 71 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1wfeA1 MET 72 H 0.00 0.12 0.10 -0.55 8.47 8.14 1wfeA1 MET 72 HA 0.00 0.19 0.82 -0.75 4.52 4.78 1wfeA1 MET 72 HB2 0.00 -0.00 0.07 -0.04 2.15 2.18 1wfeA1 MET 72 HB3 0.00 0.02 0.12 -0.04 2.03 2.13 1wfeA1 MET 72 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 1wfeA1 MET 72 HG3 0.00 0.03 -0.16 -0.04 2.56 2.39 1wfeA1 MET 72 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1wfeA1 ALA 73 H -0.00 0.09 0.13 -0.55 8.40 8.07 1wfeA1 ALA 73 HA -0.00 0.08 0.43 -0.75 4.34 4.09 1wfeA1 ALA 73 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1wfeA1 ALA 74 H -0.00 0.12 0.13 -0.55 8.40 8.10 1wfeA1 ALA 74 HA -0.00 0.09 0.50 -0.75 4.34 4.17 1wfeA1 ALA 74 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1wfeA1 THR 75 H -0.00 0.28 0.13 -0.55 8.28 8.14 1wfeA1 THR 75 HA -0.00 0.18 0.89 -0.75 4.39 4.71 1wfeA1 THR 75 HB -0.00 0.00 -0.10 -0.04 4.32 4.18 1wfeA1 THR 75 HG23 0.00 0.03 0.12 -0.04 1.22 1.33 1wfeA1 GLN 76 H -0.00 0.30 -0.07 -0.55 8.47 8.15 1wfeA1 GLN 76 HA 0.00 0.14 0.77 -0.75 4.36 4.52 1wfeA1 GLN 76 HB2 -0.00 -0.02 -0.08 -0.04 2.15 2.01 1wfeA1 GLN 76 HB3 0.00 0.05 -0.08 -0.04 2.02 1.95 1wfeA1 GLN 76 HG2 0.00 0.05 -0.06 -0.04 2.40 2.35 1wfeA1 GLN 76 HG3 -0.00 -0.07 -0.81 -0.04 2.39 1.47 1wfeA1 GLN 76 HE21 -0.00 -0.14 -0.16 -0.04 6.97 6.63 1wfeA1 GLN 76 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.62 1wfeA1 LYS 77 H 0.00 0.15 0.06 -0.55 8.42 8.08 1wfeA1 LYS 77 HA -0.00 0.02 0.46 -0.75 4.32 4.04 1wfeA1 LYS 77 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 1wfeA1 LYS 77 HB3 0.00 -0.01 0.16 -0.04 1.79 1.89 1wfeA1 LYS 77 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1wfeA1 LYS 77 HG3 0.00 0.19 -0.14 -0.04 1.46 1.47 1wfeA1 LYS 77 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 1wfeA1 LYS 77 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.64 1wfeA1 LYS 77 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1wfeA1 LYS 77 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1wfeA1 LEU 78 H -0.00 0.13 0.28 -0.55 8.37 8.23 1wfeA1 LEU 78 HA -0.00 -0.02 0.32 -0.75 4.35 3.89 1wfeA1 LEU 78 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.70 1wfeA1 LEU 78 HB3 -0.00 0.04 -0.08 -0.04 1.64 1.56 1wfeA1 LEU 78 HG -0.00 0.05 0.12 -0.04 1.64 1.76 1wfeA1 LEU 78 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 1wfeA1 LEU 78 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1wfeA1 VAL 79 H 0.00 0.10 0.17 -0.55 8.24 7.96 1wfeA1 VAL 79 HA 0.00 0.17 0.92 -0.75 4.13 4.46 1wfeA1 VAL 79 HB 0.00 0.09 0.05 -0.04 2.12 2.21 1wfeA1 VAL 79 HG13 0.00 -0.00 0.02 -0.04 0.97 0.95 1wfeA1 VAL 79 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 1wfeA1 ARG 80 H 0.00 0.15 0.13 -0.55 8.46 8.19 1wfeA1 ARG 80 HA 0.00 0.02 0.29 -0.75 4.34 3.90 1wfeA1 ARG 80 HB2 0.00 -0.06 -0.15 -0.04 1.90 1.65 1wfeA1 ARG 80 HB3 0.00 0.19 0.20 -0.04 1.80 2.15 1wfeA1 ARG 80 HG2 0.00 0.01 0.16 -0.04 1.67 1.80 1wfeA1 ARG 80 HG3 0.00 -0.01 0.06 -0.04 1.67 1.68 1wfeA1 ARG 80 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1wfeA1 ARG 80 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1wfeA1 SER 81 H 0.00 0.11 -0.23 -0.55 8.46 7.80 1wfeA1 SER 81 HA 0.00 0.17 0.89 -0.75 4.49 4.80 1wfeA1 SER 81 HB2 -0.00 0.01 -0.19 -0.04 3.95 3.73 1wfeA1 SER 81 HB3 -0.00 -0.01 -0.08 -0.04 3.93 3.79 1wfeA1 GLY 82 H 0.00 0.21 0.06 -0.55 8.43 8.15 1wfeA1 GLY 82 HA2 -0.00 0.01 0.28 -0.51 4.01 3.80 1wfeA1 GLY 82 HA3 0.00 0.19 0.68 -0.51 4.01 4.38 1wfeA1 PRO 83 HA 0.00 0.03 0.45 -0.51 4.44 4.42 1wfeA1 PRO 83 HB2 0.00 0.03 -0.05 -0.04 2.28 2.22 1wfeA1 PRO 83 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1wfeA1 PRO 83 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 1wfeA1 PRO 83 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1wfeA1 PRO 83 HD2 -0.00 0.13 0.21 -0.04 3.68 3.98 1wfeA1 PRO 83 HD3 -0.00 0.11 0.16 -0.04 3.65 3.87 1wfeA1 SER 84 H 0.00 0.15 0.19 -0.55 8.46 8.25 1wfeA1 SER 84 HA 0.00 0.11 0.79 -0.75 4.49 4.63 1wfeA1 SER 84 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 1wfeA1 SER 84 HB3 0.00 0.04 0.03 -0.04 3.93 3.95 1wfeA1 SER 85 H 0.00 0.13 0.13 -0.55 8.46 8.18 1wfeA1 SER 85 HA 0.00 0.08 0.48 -0.75 4.49 4.29 1wfeA1 SER 85 HB2 0.00 0.02 0.06 -0.04 3.95 4.00 1wfeA1 SER 85 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1wfeA1 GLY 86 H 0.00 0.21 0.06 -0.55 8.43 8.15 1wfeA1 GLY 86 HA2 0.00 0.14 0.33 -0.51 4.01 3.97 1wfeA1 GLY 86 HA3 0.00 0.11 0.15 -0.51 4.01 3.75