============================================================================= 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 -14.313 -5.335 -12.370 -99.200 -91.000 TYR 26 0.840 -6.832 2.613 -14.453 -99.200 -91.000 PHE 30 1.000 6.036 0.415 -3.068 -99.200 -91.000 TYR 45 0.840 6.937 15.401 -9.944 -99.200 -91.000 PHE 50 1.000 3.423 5.335 -8.985 -99.200 -91.000 HIS 54 0.900 2.204 2.743 -1.534 -99.200 -91.000 HIS 56 0.900 3.097 13.579 -1.488 -99.200 -91.000 HIS 60 0.900 5.165 7.801 -6.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfeA11 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.62 1wfeA11 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 1wfeA11 SER 2 H -0.00 0.16 0.04 -0.55 8.46 8.11 1wfeA11 SER 2 HA -0.00 0.11 0.70 -0.75 4.49 4.54 1wfeA11 SER 2 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.87 1wfeA11 SER 2 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.83 1wfeA11 SER 3 H -0.00 0.31 0.16 -0.55 8.46 8.38 1wfeA11 SER 3 HA -0.00 0.11 0.56 -0.75 4.49 4.41 1wfeA11 SER 3 HB2 -0.00 0.03 -0.35 -0.04 3.95 3.59 1wfeA11 SER 3 HB3 -0.00 -0.01 -0.10 -0.04 3.93 3.78 1wfeA11 GLY 4 H -0.00 0.19 0.02 -0.55 8.43 8.09 1wfeA11 GLY 4 HA2 -0.00 0.12 0.65 -0.51 4.01 4.26 1wfeA11 GLY 4 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 1wfeA11 SER 5 H -0.00 0.20 -0.02 -0.55 8.46 8.09 1wfeA11 SER 5 HA -0.00 0.23 0.96 -0.75 4.49 4.92 1wfeA11 SER 5 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.91 1wfeA11 SER 5 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 1wfeA11 SER 6 H -0.00 0.28 -0.01 -0.55 8.46 8.18 1wfeA11 SER 6 HA -0.00 0.19 0.94 -0.75 4.49 4.86 1wfeA11 SER 6 HB2 -0.00 0.00 -0.08 -0.04 3.95 3.83 1wfeA11 SER 6 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 1wfeA11 GLY 7 H -0.00 0.16 0.01 -0.55 8.43 8.06 1wfeA11 GLY 7 HA2 -0.00 -0.00 0.38 -0.51 4.01 3.87 1wfeA11 GLY 7 HA3 -0.00 0.11 0.42 -0.51 4.01 4.03 1wfeA11 CYS 8 H -0.00 0.20 0.06 -0.55 8.50 8.22 1wfeA11 CYS 8 HA -0.00 0.17 0.85 -0.75 4.58 4.84 1wfeA11 CYS 8 HB2 -0.00 -0.05 0.10 -0.04 2.97 2.98 1wfeA11 CYS 8 HB3 -0.00 0.03 0.02 -0.04 2.97 2.99 1wfeA11 SER 9 H -0.00 0.27 0.15 -0.55 8.46 8.33 1wfeA11 SER 9 HA -0.00 0.16 0.69 -0.75 4.49 4.59 1wfeA11 SER 9 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 1wfeA11 SER 9 HB3 -0.00 0.03 -0.19 -0.04 3.93 3.72 1wfeA11 GLU 10 H -0.00 0.27 0.20 -0.55 8.60 8.52 1wfeA11 GLU 10 HA -0.00 0.14 0.68 -0.75 4.29 4.36 1wfeA11 GLU 10 HB2 -0.00 0.11 -0.06 -0.04 2.09 2.09 1wfeA11 GLU 10 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 1wfeA11 GLU 10 HG2 -0.00 -0.00 -0.37 -0.04 2.34 1.92 1wfeA11 GLU 10 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29 1wfeA11 VAL 11 H -0.00 0.22 0.07 -0.55 8.24 7.98 1wfeA11 VAL 11 HA -0.00 0.09 0.66 -0.75 4.13 4.13 1wfeA11 VAL 11 HB -0.00 -0.02 0.04 -0.04 2.12 2.10 1wfeA11 VAL 11 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.83 1wfeA11 VAL 11 HG23 -0.00 -0.02 -0.24 -0.04 0.95 0.65 1wfeA11 ASN 12 H -0.00 0.21 0.15 -0.55 8.53 8.34 1wfeA11 ASN 12 HA -0.00 0.22 0.87 -0.75 4.76 5.10 1wfeA11 ASN 12 HB2 -0.00 -0.00 -0.05 -0.04 2.88 2.79 1wfeA11 ASN 12 HB3 -0.00 0.01 0.08 -0.04 2.79 2.83 1wfeA11 ASN 12 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.96 1wfeA11 ASN 12 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.65 1wfeA11 VAL 13 H -0.00 0.21 0.13 -0.55 8.24 8.03 1wfeA11 VAL 13 HA -0.00 0.18 0.97 -0.75 4.13 4.52 1wfeA11 VAL 13 HB -0.00 -0.01 0.12 -0.04 2.12 2.19 1wfeA11 VAL 13 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 1wfeA11 VAL 13 HG23 -0.00 -0.01 -0.22 -0.04 0.95 0.68 1wfeA11 VAL 14 H -0.00 0.22 0.08 -0.55 8.24 7.99 1wfeA11 VAL 14 HA -0.00 0.17 0.95 -0.75 4.13 4.50 1wfeA11 VAL 14 HB -0.00 -0.00 0.13 -0.04 2.12 2.21 1wfeA11 VAL 14 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 1wfeA11 VAL 14 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.77 1wfeA11 LYS 15 H -0.00 0.22 0.12 -0.55 8.42 8.21 1wfeA11 LYS 15 HA -0.00 0.17 0.94 -0.75 4.32 4.67 1wfeA11 LYS 15 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1wfeA11 LYS 15 HB3 -0.00 0.07 -0.07 -0.04 1.79 1.75 1wfeA11 LYS 15 HG2 -0.00 -0.08 -0.31 -0.04 1.46 1.03 1wfeA11 LYS 15 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.36 1wfeA11 LYS 15 HD2 -0.00 0.02 0.08 -0.04 1.69 1.75 1wfeA11 LYS 15 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1wfeA11 LYS 15 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1wfeA11 LYS 15 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1wfeA11 GLU 16 H -0.00 0.18 0.15 -0.55 8.60 8.38 1wfeA11 GLU 16 HA -0.00 0.16 0.94 -0.75 4.29 4.63 1wfeA11 GLU 16 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.98 1wfeA11 GLU 16 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 1wfeA11 GLU 16 HG2 -0.00 0.13 0.03 -0.04 2.34 2.46 1wfeA11 GLU 16 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.33 1wfeA11 ARG 17 H 0.00 0.10 0.15 -0.55 8.46 8.15 1wfeA11 ARG 17 HA 0.00 0.10 0.54 -0.75 4.34 4.22 1wfeA11 ARG 17 HB2 0.00 0.07 0.07 -0.04 1.90 2.01 1wfeA11 ARG 17 HB3 0.00 -0.04 0.10 -0.04 1.80 1.82 1wfeA11 ARG 17 HG2 0.00 -0.03 0.05 -0.04 1.67 1.66 1wfeA11 ARG 17 HG3 0.00 -0.11 0.16 -0.04 1.67 1.68 1wfeA11 ARG 17 HD2 0.00 0.17 -0.35 -0.04 3.22 3.00 1wfeA11 ARG 17 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.12 1wfeA11 PRO 18 HA -0.00 0.06 0.40 -0.51 4.44 4.38 1wfeA11 PRO 18 HB2 -0.01 0.10 0.10 -0.04 2.28 2.43 1wfeA11 PRO 18 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 1wfeA11 PRO 18 HG2 0.01 0.05 -0.02 -0.04 2.03 2.03 1wfeA11 PRO 18 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 1wfeA11 PRO 18 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 1wfeA11 PRO 18 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 1wfeA11 LYS 19 H -0.01 0.06 0.15 -0.55 8.42 8.07 1wfeA11 LYS 19 HA -0.00 0.14 0.57 -0.75 4.32 4.27 1wfeA11 LYS 19 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 1wfeA11 LYS 19 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.71 1wfeA11 LYS 19 HG2 -0.02 -0.07 -0.00 -0.04 1.46 1.33 1wfeA11 LYS 19 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1wfeA11 LYS 19 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1wfeA11 LYS 19 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 1wfeA11 LYS 19 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1wfeA11 LYS 19 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1wfeA11 THR 20 H 0.00 0.22 0.11 -0.55 8.28 8.06 1wfeA11 THR 20 HA -0.01 0.02 0.46 -0.75 4.39 4.10 1wfeA11 THR 20 HB 0.08 0.23 -0.11 -0.04 4.32 4.48 1wfeA11 THR 20 HG23 0.04 0.00 -0.07 -0.04 1.22 1.14 1wfeA11 ASP 21 H 0.08 0.18 0.01 -0.55 8.40 8.12 1wfeA11 ASP 21 HA 0.04 0.25 0.93 -0.75 4.63 5.10 1wfeA11 ASP 21 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 1wfeA11 ASP 21 HB3 0.01 0.00 -0.05 -0.04 2.70 2.63 1wfeA11 GLU 22 H 0.06 0.22 -0.17 -0.55 8.60 8.16 1wfeA11 GLU 22 HA -0.01 0.04 0.23 -0.75 4.29 3.80 1wfeA11 GLU 22 HB2 0.01 0.01 0.01 -0.04 2.09 2.07 1wfeA11 GLU 22 HB3 0.02 0.09 -0.04 -0.04 1.99 2.02 1wfeA11 GLU 22 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1wfeA11 GLU 22 HG3 -0.02 -0.02 0.12 -0.04 2.34 2.38 1wfeA11 HIS 23 H 0.22 -0.04 -0.44 -0.55 8.41 7.60 1wfeA11 HIS 23 HA -0.02 0.17 0.61 -0.75 4.63 4.64 1wfeA11 HIS 23 HB2 -0.02 0.02 -0.01 -0.04 3.26 3.22 1wfeA11 HIS 23 HB3 -0.01 -0.03 -0.00 -0.04 3.20 3.11 1wfeA11 HIS 23 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.88 1wfeA11 HIS 23 HE1 -0.02 0.05 0.02 -0.04 7.75 7.76 1wfeA11 LYS 24 H -0.05 0.36 0.17 -0.55 8.42 8.35 1wfeA11 LYS 24 HA -0.29 0.03 0.56 -0.75 4.32 3.87 1wfeA11 LYS 24 HB2 -0.30 -0.01 -0.01 -0.04 1.87 1.51 1wfeA11 LYS 24 HB3 -0.12 -0.03 0.03 -0.04 1.79 1.63 1wfeA11 LYS 24 HG2 0.00 -0.08 0.29 -0.04 1.46 1.64 1wfeA11 LYS 24 HG3 0.08 0.29 0.21 -0.04 1.46 2.00 1wfeA11 LYS 24 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1wfeA11 LYS 24 HD3 0.06 -0.04 0.08 -0.04 1.68 1.74 1wfeA11 LYS 24 HE2 0.20 -0.03 0.04 -0.04 2.99 3.16 1wfeA11 LYS 24 HE3 0.12 -0.01 -0.00 -0.04 2.99 3.06 1wfeA11 SER 25 H -0.27 0.20 0.15 -0.55 8.46 7.99 1wfeA11 SER 25 HA -0.05 0.45 0.85 -0.75 4.49 4.99 1wfeA11 SER 25 HB2 -0.00 -0.09 -0.17 -0.04 3.95 3.65 1wfeA11 SER 25 HB3 0.02 -0.01 -0.24 -0.04 3.93 3.65 1wfeA11 TYR 26 H 0.14 0.57 0.18 -0.55 8.29 8.64 1wfeA11 TYR 26 HA -0.02 0.12 0.81 -0.75 4.56 4.72 1wfeA11 TYR 26 HB2 -0.00 0.03 0.08 -0.04 3.06 3.13 1wfeA11 TYR 26 HB3 -0.03 0.03 -0.07 -0.04 2.98 2.87 1wfeA11 TYR 26 HD2 -0.01 0.19 -0.25 -0.04 7.15 7.04 1wfeA11 TYR 26 HE2 -0.01 0.07 -0.10 -0.04 6.85 6.77 1wfeA11 SER 27 H 0.04 0.16 0.12 -0.55 8.46 8.24 1wfeA11 SER 27 HA 0.04 0.07 0.48 -0.75 4.49 4.33 1wfeA11 SER 27 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1wfeA11 SER 27 HB3 0.03 0.02 0.04 -0.04 3.93 3.97 1wfeA11 CYS 28 H 0.06 0.64 0.38 -0.55 8.50 9.03 1wfeA11 CYS 28 HA 0.03 0.06 0.37 -0.75 4.58 4.29 1wfeA11 CYS 28 HB2 0.10 0.04 0.12 -0.04 2.97 3.19 1wfeA11 CYS 28 HB3 0.15 -0.13 0.15 -0.04 2.97 3.10 1wfeA11 SER 29 H -0.27 0.25 0.37 -0.55 8.46 8.27 1wfeA11 SER 29 HA -0.10 0.17 0.69 -0.75 4.49 4.49 1wfeA11 SER 29 HB2 -0.67 0.16 0.18 -0.04 3.95 3.58 1wfeA11 SER 29 HB3 -1.40 -0.07 0.04 -0.04 3.93 2.46 1wfeA11 PHE 30 H 0.29 -0.04 -0.72 -0.55 8.34 7.31 1wfeA11 PHE 30 HA 0.21 0.26 0.65 -0.75 4.62 4.98 1wfeA11 PHE 30 HB2 0.39 -0.02 -0.01 -0.04 3.15 3.48 1wfeA11 PHE 30 HB3 0.23 -0.13 -0.09 -0.04 3.06 3.02 1wfeA11 PHE 30 HD2 0.08 -0.09 -0.32 -0.04 7.28 6.91 1wfeA11 PHE 30 HE2 -0.07 0.14 -0.05 -0.04 7.38 7.36 1wfeA11 PHE 30 HZ -0.07 0.02 -0.02 -0.04 7.32 7.21 1wfeA11 LYS 31 H -1.62 0.21 0.03 -0.55 8.42 6.48 1wfeA11 LYS 31 HA -0.05 0.17 0.82 -0.75 4.32 4.50 1wfeA11 LYS 31 HB2 -0.25 0.07 0.01 -0.04 1.87 1.66 1wfeA11 LYS 31 HB3 -0.50 0.01 0.17 -0.04 1.79 1.43 1wfeA11 LYS 31 HG2 -0.06 0.00 -0.10 -0.04 1.46 1.26 1wfeA11 LYS 31 HG3 -0.06 0.00 -0.05 -0.04 1.46 1.32 1wfeA11 LYS 31 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 1wfeA11 LYS 31 HD3 -0.10 0.03 -0.03 -0.04 1.68 1.55 1wfeA11 LYS 31 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.88 1wfeA11 LYS 31 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.87 1wfeA11 GLY 32 H 0.12 0.22 0.06 -0.55 8.43 8.29 1wfeA11 GLY 32 HA2 0.11 0.02 0.29 -0.51 4.01 3.92 1wfeA11 GLY 32 HA3 0.15 0.20 0.61 -0.51 4.01 4.45 1wfeA11 CYS 33 H 0.27 0.04 -0.09 -0.55 8.50 8.18 1wfeA11 CYS 33 HA 0.14 0.30 0.76 -0.75 4.58 5.02 1wfeA11 CYS 33 HB2 0.28 0.05 -0.16 -0.04 2.97 3.10 1wfeA11 CYS 33 HB3 0.29 -0.06 -0.04 -0.04 2.97 3.12 1wfeA11 THR 34 H 0.12 -0.04 0.02 -0.55 8.28 7.83 1wfeA11 THR 34 HA 0.06 0.03 0.31 -0.75 4.39 4.03 1wfeA11 THR 34 HB 0.03 0.02 0.14 -0.04 4.32 4.48 1wfeA11 THR 34 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.19 1wfeA11 ASP 35 H 0.06 -0.01 -0.24 -0.55 8.40 7.66 1wfeA11 ASP 35 HA 0.01 0.24 0.98 -0.75 4.63 5.10 1wfeA11 ASP 35 HB2 -0.02 -0.15 -0.00 -0.04 2.71 2.49 1wfeA11 ASP 35 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.58 1wfeA11 VAL 36 H 0.02 0.26 0.19 -0.55 8.24 8.16 1wfeA11 VAL 36 HA 0.05 0.38 0.81 -0.75 4.13 4.62 1wfeA11 VAL 36 HB 0.03 -0.04 -0.19 -0.04 2.12 1.89 1wfeA11 VAL 36 HG13 0.03 0.02 -0.51 -0.04 0.97 0.47 1wfeA11 VAL 36 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.78 1wfeA11 GLU 37 H 0.09 0.35 0.22 -0.55 8.60 8.71 1wfeA11 GLU 37 HA 0.05 0.11 0.71 -0.75 4.29 4.41 1wfeA11 GLU 37 HB2 0.09 0.16 0.03 -0.04 2.09 2.33 1wfeA11 GLU 37 HB3 0.06 -0.09 0.14 -0.04 1.99 2.06 1wfeA11 GLU 37 HG2 0.04 0.01 -0.76 -0.04 2.34 1.59 1wfeA11 GLU 37 HG3 0.04 -0.36 0.03 -0.04 2.34 2.01 1wfeA11 LEU 38 H 0.06 0.09 0.18 -0.55 8.37 8.15 1wfeA11 LEU 38 HA 0.06 0.30 0.49 -0.75 4.35 4.45 1wfeA11 LEU 38 HB2 0.06 -0.08 0.14 -0.04 1.64 1.71 1wfeA11 LEU 38 HB3 0.06 0.05 0.11 -0.04 1.64 1.82 1wfeA11 LEU 38 HG 0.04 -0.09 0.12 -0.04 1.64 1.68 1wfeA11 LEU 38 HD13 0.03 0.00 0.05 -0.04 0.93 0.98 1wfeA11 LEU 38 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 1wfeA11 VAL 39 H 0.10 -0.09 -0.11 -0.55 8.24 7.58 1wfeA11 VAL 39 HA 0.15 0.22 0.69 -0.75 4.13 4.43 1wfeA11 VAL 39 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 1wfeA11 VAL 39 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 1wfeA11 VAL 39 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 1wfeA11 ALA 40 H -0.12 0.18 0.06 -0.55 8.40 7.97 1wfeA11 ALA 40 HA -0.26 0.19 0.88 -0.75 4.34 4.39 1wfeA11 ALA 40 HB3 -1.22 0.02 -0.01 -0.04 1.41 0.16 1wfeA11 VAL 41 H -0.01 0.28 -0.00 -0.55 8.24 7.96 1wfeA11 VAL 41 HA 0.02 0.11 0.65 -0.75 4.13 4.15 1wfeA11 VAL 41 HB 0.13 0.26 0.16 -0.04 2.12 2.63 1wfeA11 VAL 41 HG13 0.13 0.03 -0.13 -0.04 0.97 0.96 1wfeA11 VAL 41 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.85 1wfeA11 ILE 42 H 0.01 0.25 0.17 -0.55 8.25 8.12 1wfeA11 ILE 42 HA 0.07 0.30 0.49 -0.75 4.18 4.29 1wfeA11 ILE 42 HB 0.00 -0.00 -0.01 -0.04 1.89 1.84 1wfeA11 ILE 42 HG12 -0.10 0.03 -0.22 -0.04 1.49 1.17 1wfeA11 ILE 42 HG13 -0.06 0.03 -0.12 -0.04 1.21 1.02 1wfeA11 ILE 42 HG23 0.03 -0.05 -0.24 -0.04 0.93 0.63 1wfeA11 ILE 42 HD13 -0.08 0.02 -0.39 -0.04 0.88 0.39 1wfeA11 CYS 43 H 0.18 0.28 0.25 -0.55 8.50 8.67 1wfeA11 CYS 43 HA 0.18 0.30 0.87 -0.75 4.58 5.17 1wfeA11 CYS 43 HB2 0.12 0.26 0.10 -0.04 2.97 3.42 1wfeA11 CYS 43 HB3 0.20 -0.23 0.27 -0.04 2.97 3.17 1wfeA11 PRO 44 HA -0.00 0.13 0.36 -0.51 4.44 4.42 1wfeA11 PRO 44 HB2 -0.22 0.05 0.11 -0.04 2.28 2.18 1wfeA11 PRO 44 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 1wfeA11 PRO 44 HG2 0.20 -0.00 -0.00 -0.04 2.03 2.19 1wfeA11 PRO 44 HG3 0.10 0.07 0.07 -0.04 2.03 2.23 1wfeA11 PRO 44 HD2 0.29 0.05 0.24 -0.04 3.68 4.22 1wfeA11 PRO 44 HD3 0.13 0.31 0.23 -0.04 3.65 4.28 1wfeA11 TYR 45 H 0.29 -0.14 -0.90 -0.55 8.29 6.98 1wfeA11 TYR 45 HA 0.01 0.30 0.92 -0.75 4.56 5.04 1wfeA11 TYR 45 HB2 0.04 -0.14 0.11 -0.04 3.06 3.03 1wfeA11 TYR 45 HB3 0.02 0.03 -0.02 -0.04 2.98 2.97 1wfeA11 TYR 45 HD2 0.01 -0.03 -0.09 -0.04 7.15 7.01 1wfeA11 TYR 45 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.78 1wfeA11 CYS 46 H 0.20 0.01 0.11 -0.55 8.50 8.27 1wfeA11 CYS 46 HA 0.08 0.22 0.68 -0.75 4.58 4.81 1wfeA11 CYS 46 HB2 0.09 0.11 0.13 -0.04 2.97 3.26 1wfeA11 CYS 46 HB3 0.08 -0.13 0.14 -0.04 2.97 3.02 1wfeA11 GLU 47 H 0.11 0.08 -0.14 -0.55 8.60 8.11 1wfeA11 GLU 47 HA 0.05 0.16 0.35 -0.75 4.29 4.10 1wfeA11 GLU 47 HB2 0.02 0.16 -0.26 -0.04 2.09 1.97 1wfeA11 GLU 47 HB3 0.01 -0.04 0.21 -0.04 1.99 2.13 1wfeA11 GLU 47 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 1wfeA11 GLU 47 HG3 0.02 0.05 -0.26 -0.04 2.34 2.10 1wfeA11 LYS 48 H 0.16 -0.04 0.06 -0.55 8.42 8.05 1wfeA11 LYS 48 HA -0.11 0.24 0.93 -0.75 4.32 4.62 1wfeA11 LYS 48 HB2 0.09 -0.10 -0.02 -0.04 1.87 1.80 1wfeA11 LYS 48 HB3 -0.55 0.06 0.05 -0.04 1.79 1.30 1wfeA11 LYS 48 HG2 -0.06 0.12 -0.08 -0.04 1.46 1.41 1wfeA11 LYS 48 HG3 0.04 0.07 -0.32 -0.04 1.46 1.22 1wfeA11 LYS 48 HD2 0.06 -0.02 0.02 -0.04 1.69 1.72 1wfeA11 LYS 48 HD3 -0.10 0.01 0.06 -0.04 1.68 1.61 1wfeA11 LYS 48 HE2 -0.00 0.05 0.04 -0.04 2.99 3.04 1wfeA11 LYS 48 HE3 0.04 -0.07 0.05 -0.04 2.99 2.97 1wfeA11 ASN 49 H -0.29 0.20 0.13 -0.55 8.53 8.02 1wfeA11 ASN 49 HA -0.05 0.32 0.55 -0.75 4.76 4.82 1wfeA11 ASN 49 HB2 -0.14 -0.08 -0.17 -0.04 2.88 2.45 1wfeA11 ASN 49 HB3 -0.13 -0.01 -0.02 -0.04 2.79 2.59 1wfeA11 ASN 49 HD21 0.00 -0.03 -0.49 -0.04 7.03 6.47 1wfeA11 ASN 49 HD22 0.04 0.20 -0.80 -0.04 7.74 7.15 1wfeA11 PHE 50 H 0.21 0.76 0.29 -0.55 8.34 9.04 1wfeA11 PHE 50 HA 0.10 -0.12 0.92 -0.75 4.62 4.77 1wfeA11 PHE 50 HB2 0.17 0.13 -0.14 -0.04 3.15 3.27 1wfeA11 PHE 50 HB3 0.22 -0.12 0.00 -0.04 3.06 3.13 1wfeA11 PHE 50 HD2 0.11 0.04 -0.09 -0.04 7.28 7.31 1wfeA11 PHE 50 HE2 -0.13 0.02 -0.06 -0.04 7.38 7.16 1wfeA11 PHE 50 HZ -0.32 -0.02 -0.04 -0.04 7.32 6.90 1wfeA11 CYS 51 H 0.25 0.08 0.05 -0.55 8.50 8.33 1wfeA11 CYS 51 HA 0.08 0.18 0.47 -0.75 4.58 4.56 1wfeA11 CYS 51 HB2 -0.02 0.05 -0.03 -0.04 2.97 2.93 1wfeA11 CYS 51 HB3 0.02 0.10 -0.08 -0.04 2.97 2.97 1wfeA11 LEU 52 H 0.04 0.20 0.09 -0.55 8.37 8.15 1wfeA11 LEU 52 HA 0.05 0.09 0.28 -0.75 4.35 4.02 1wfeA11 LEU 52 HB2 0.01 -0.03 0.12 -0.04 1.64 1.69 1wfeA11 LEU 52 HB3 0.01 0.07 -0.04 -0.04 1.64 1.64 1wfeA11 LEU 52 HG 0.02 0.03 0.04 -0.04 1.64 1.69 1wfeA11 LEU 52 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1wfeA11 LEU 52 HD23 0.04 -0.02 0.05 -0.04 0.89 0.92 1wfeA11 ARG 53 H -0.06 -0.00 -0.53 -0.55 8.46 7.32 1wfeA11 ARG 53 HA -0.03 0.10 0.40 -0.75 4.34 4.05 1wfeA11 ARG 53 HB2 -0.32 -0.08 0.01 -0.04 1.90 1.47 1wfeA11 ARG 53 HB3 -0.25 0.07 -0.06 -0.04 1.80 1.53 1wfeA11 ARG 53 HG2 -0.06 0.02 0.01 -0.04 1.67 1.60 1wfeA11 ARG 53 HG3 -0.10 -0.04 0.00 -0.04 1.67 1.50 1wfeA11 ARG 53 HD2 -0.10 0.03 -0.01 -0.04 3.22 3.10 1wfeA11 ARG 53 HD3 -0.06 0.02 0.00 -0.04 3.22 3.14 1wfeA11 HIS 54 H -0.04 0.20 -0.20 -0.55 8.41 7.83 1wfeA11 HIS 54 HA -0.02 0.16 0.71 -0.75 4.63 4.73 1wfeA11 HIS 54 HB2 0.17 -0.17 0.06 -0.04 3.26 3.29 1wfeA11 HIS 54 HB3 0.12 0.01 -0.04 -0.04 3.20 3.24 1wfeA11 HIS 54 HD2 -0.19 -0.12 -0.04 -0.04 6.97 6.57 1wfeA11 HIS 54 HE1 -0.26 0.04 -0.07 -0.04 7.75 7.41 1wfeA11 ARG 55 H 0.11 0.31 -0.63 -0.55 8.46 7.70 1wfeA11 ARG 55 HA 0.21 0.07 0.31 -0.75 4.34 4.17 1wfeA11 ARG 55 HB2 0.11 -0.04 -0.08 -0.04 1.90 1.85 1wfeA11 ARG 55 HB3 0.10 -0.09 -0.17 -0.04 1.80 1.60 1wfeA11 ARG 55 HG2 0.07 0.20 0.07 -0.04 1.67 1.96 1wfeA11 ARG 55 HG3 0.09 -0.06 -0.21 -0.04 1.67 1.45 1wfeA11 ARG 55 HD2 0.06 -0.06 -0.03 -0.04 3.22 3.14 1wfeA11 ARG 55 HD3 0.04 -0.00 0.10 -0.04 3.22 3.31 1wfeA11 HIS 56 H 0.11 0.10 -0.19 -0.55 8.41 7.88 1wfeA11 HIS 56 HA -0.07 0.09 0.32 -0.75 4.63 4.22 1wfeA11 HIS 56 HB2 -0.06 0.10 0.03 -0.04 3.26 3.30 1wfeA11 HIS 56 HB3 -0.14 -0.02 -0.21 -0.04 3.20 2.79 1wfeA11 HIS 56 HD2 -0.03 0.07 0.02 -0.04 6.97 6.98 1wfeA11 HIS 56 HE1 -0.06 0.06 0.02 -0.04 7.75 7.72 1wfeA11 GLN 57 H -0.97 0.14 0.12 -0.55 8.47 7.21 1wfeA11 GLN 57 HA -0.74 0.17 0.57 -0.75 4.36 3.60 1wfeA11 GLN 57 HB2 -0.63 0.00 0.17 -0.04 2.15 1.65 1wfeA11 GLN 57 HB3 -0.47 0.03 -0.02 -0.04 2.02 1.53 1wfeA11 GLN 57 HG2 -0.38 -0.03 0.06 -0.04 2.40 2.00 1wfeA11 GLN 57 HG3 -0.45 0.05 0.04 -0.04 2.39 1.99 1wfeA11 GLN 57 HE21 -0.66 -0.09 0.00 -0.04 6.97 6.18 1wfeA11 GLN 57 HE22 -1.39 0.07 -0.05 -0.04 7.69 6.28 1wfeA11 SER 58 H -0.46 0.10 -0.02 -0.55 8.46 7.54 1wfeA11 SER 58 HA -0.19 0.14 0.48 -0.75 4.49 4.16 1wfeA11 SER 58 HB2 -0.06 0.08 0.14 -0.04 3.95 4.06 1wfeA11 SER 58 HB3 -0.12 -0.02 0.09 -0.04 3.93 3.85 1wfeA11 ASP 59 H -0.45 0.24 -1.09 -0.55 8.40 6.56 1wfeA11 ASP 59 HA -0.11 0.23 0.80 -0.75 4.63 4.80 1wfeA11 ASP 59 HB2 -0.14 0.07 -0.28 -0.04 2.71 2.33 1wfeA11 ASP 59 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 1wfeA11 HIS 60 H -0.73 0.19 -0.02 -0.55 8.41 7.30 1wfeA11 HIS 60 HA 0.22 0.17 0.75 -0.75 4.63 5.02 1wfeA11 HIS 60 HB2 -0.12 0.00 0.12 -0.04 3.26 3.22 1wfeA11 HIS 60 HB3 -0.28 0.11 0.05 -0.04 3.20 3.03 1wfeA11 HIS 60 HD2 -0.24 -0.06 -0.25 -0.04 6.97 6.37 1wfeA11 HIS 60 HE1 -0.36 -0.00 -0.13 -0.04 7.75 7.22 1wfeA11 ASP 61 H -0.03 0.09 -0.61 -0.55 8.40 7.30 1wfeA11 ASP 61 HA -0.02 0.02 0.19 -0.75 4.63 4.06 1wfeA11 ASP 61 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 1wfeA11 ASP 61 HB3 0.01 -0.01 -0.07 -0.04 2.70 2.60 1wfeA11 CYS 62 H -0.03 0.14 -0.24 -0.55 8.50 7.83 1wfeA11 CYS 62 HA 0.16 0.03 0.36 -0.75 4.58 4.38 1wfeA11 CYS 62 HB2 0.03 0.12 0.17 -0.04 2.97 3.25 1wfeA11 CYS 62 HB3 -0.09 -0.05 0.08 -0.04 2.97 2.87 1wfeA11 GLU 63 H 0.05 0.10 0.27 -0.55 8.60 8.48 1wfeA11 GLU 63 HA 0.01 0.19 0.50 -0.75 4.29 4.24 1wfeA11 GLU 63 HB2 0.02 0.04 0.09 -0.04 2.09 2.19 1wfeA11 GLU 63 HB3 0.02 0.07 0.19 -0.04 1.99 2.23 1wfeA11 GLU 63 HG2 0.05 -0.04 0.17 -0.04 2.34 2.47 1wfeA11 GLU 63 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1wfeA11 LYS 64 H 0.05 -0.07 -0.09 -0.55 8.42 7.76 1wfeA11 LYS 64 HA 0.05 0.10 0.35 -0.75 4.32 4.07 1wfeA11 LYS 64 HB2 0.14 -0.18 -0.04 -0.04 1.87 1.75 1wfeA11 LYS 64 HB3 0.15 0.05 -0.06 -0.04 1.79 1.89 1wfeA11 LYS 64 HG2 0.08 -0.10 -0.05 -0.04 1.46 1.35 1wfeA11 LYS 64 HG3 0.14 0.06 -0.58 -0.04 1.46 1.04 1wfeA11 LYS 64 HD2 0.06 0.00 -0.00 -0.04 1.69 1.71 1wfeA11 LYS 64 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.65 1wfeA11 LYS 64 HE2 0.05 0.38 0.08 -0.04 2.99 3.46 1wfeA11 LYS 64 HE3 0.03 -0.03 0.02 -0.04 2.99 2.96 1wfeA11 LEU 65 H -0.01 -0.10 -0.40 -0.55 8.37 7.31 1wfeA11 LEU 65 HA -0.04 -0.06 0.24 -0.75 4.35 3.74 1wfeA11 LEU 65 HB2 -0.06 0.41 -0.03 -0.04 1.64 1.91 1wfeA11 LEU 65 HB3 -0.07 -0.04 -0.09 -0.04 1.64 1.40 1wfeA11 LEU 65 HG -0.24 -0.10 -0.01 -0.04 1.64 1.25 1wfeA11 LEU 65 HD13 -0.20 0.00 -0.18 -0.04 0.93 0.51 1wfeA11 LEU 65 HD23 -0.24 -0.02 -0.01 -0.04 0.89 0.59 1wfeA11 GLU 66 H -0.02 0.03 0.07 -0.55 8.60 8.13 1wfeA11 GLU 66 HA 0.00 0.24 0.55 -0.75 4.29 4.33 1wfeA11 GLU 66 HB2 0.01 -0.01 0.13 -0.04 2.09 2.17 1wfeA11 GLU 66 HB3 -0.01 -0.05 0.17 -0.04 1.99 2.07 1wfeA11 GLU 66 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 1wfeA11 GLU 66 HG3 -0.00 -0.01 0.15 -0.04 2.34 2.43 1wfeA11 VAL 67 H -0.02 0.61 -0.81 -0.55 8.24 7.47 1wfeA11 VAL 67 HA -0.01 0.12 0.89 -0.75 4.13 4.37 1wfeA11 VAL 67 HB -0.03 0.07 -0.09 -0.04 2.12 2.03 1wfeA11 VAL 67 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.70 1wfeA11 VAL 67 HG23 -0.04 0.00 -0.30 -0.04 0.95 0.58 1wfeA11 ALA 68 H -0.01 0.15 0.06 -0.55 8.40 8.06 1wfeA11 ALA 68 HA -0.01 0.22 0.90 -0.75 4.34 4.70 1wfeA11 ALA 68 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1wfeA11 LYS 69 H -0.01 0.30 0.12 -0.55 8.42 8.27 1wfeA11 LYS 69 HA -0.01 0.23 0.95 -0.75 4.32 4.74 1wfeA11 LYS 69 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 1wfeA11 LYS 69 HB3 -0.01 0.01 -0.10 -0.04 1.79 1.64 1wfeA11 LYS 69 HG2 -0.01 0.03 0.09 -0.04 1.46 1.52 1wfeA11 LYS 69 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1wfeA11 LYS 69 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.49 1wfeA11 LYS 69 HD3 -0.01 0.09 -0.00 -0.04 1.68 1.72 1wfeA11 LYS 69 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.82 1wfeA11 LYS 69 HE3 -0.02 -0.07 -0.16 -0.04 2.99 2.71 1wfeA11 PRO 70 HA -0.01 0.11 0.39 -0.51 4.44 4.42 1wfeA11 PRO 70 HB2 -0.00 0.02 0.09 -0.04 2.28 2.34 1wfeA11 PRO 70 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1wfeA11 PRO 70 HG2 -0.00 0.01 -0.02 -0.04 2.03 1.98 1wfeA11 PRO 70 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1wfeA11 PRO 70 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1wfeA11 PRO 70 HD3 -0.00 0.19 0.18 -0.04 3.65 3.98 1wfeA11 ARG 71 H -0.01 -0.11 -0.98 -0.55 8.46 6.81 1wfeA11 ARG 71 HA -0.01 -0.02 0.28 -0.75 4.34 3.83 1wfeA11 ARG 71 HB2 -0.02 0.08 -0.01 -0.04 1.90 1.90 1wfeA11 ARG 71 HB3 -0.03 -0.00 0.12 -0.04 1.80 1.84 1wfeA11 ARG 71 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.53 1wfeA11 ARG 71 HG3 -0.02 0.02 0.00 -0.04 1.67 1.63 1wfeA11 ARG 71 HD2 -0.04 0.01 0.04 -0.04 3.22 3.19 1wfeA11 ARG 71 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1wfeA11 MET 72 H -0.03 0.00 0.14 -0.55 8.47 8.04 1wfeA11 MET 72 HA -0.01 0.16 0.57 -0.75 4.52 4.48 1wfeA11 MET 72 HB2 -0.02 0.03 0.12 -0.04 2.15 2.25 1wfeA11 MET 72 HB3 -0.02 -0.00 0.11 -0.04 2.03 2.08 1wfeA11 MET 72 HG2 -0.03 -0.04 0.07 -0.04 2.63 2.58 1wfeA11 MET 72 HG3 -0.04 0.01 -0.14 -0.04 2.56 2.35 1wfeA11 MET 72 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.90 1wfeA11 ALA 73 H -0.01 0.22 0.19 -0.55 8.40 8.24 1wfeA11 ALA 73 HA -0.02 0.13 0.58 -0.75 4.34 4.28 1wfeA11 ALA 73 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1wfeA11 ALA 74 H -0.01 0.16 0.15 -0.55 8.40 8.15 1wfeA11 ALA 74 HA -0.01 0.02 0.32 -0.75 4.34 3.92 1wfeA11 ALA 74 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.39 1wfeA11 THR 75 H -0.01 0.10 -0.09 -0.55 8.28 7.73 1wfeA11 THR 75 HA -0.01 0.18 0.90 -0.75 4.39 4.71 1wfeA11 THR 75 HB -0.02 -0.03 -0.03 -0.04 4.32 4.20 1wfeA11 THR 75 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 1wfeA11 GLN 76 H -0.01 0.30 0.17 -0.55 8.47 8.39 1wfeA11 GLN 76 HA -0.01 0.15 0.52 -0.75 4.36 4.26 1wfeA11 GLN 76 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.12 1wfeA11 GLN 76 HB3 -0.01 0.13 -0.15 -0.04 2.02 1.94 1wfeA11 GLN 76 HG2 -0.01 -0.04 -0.24 -0.04 2.40 2.07 1wfeA11 GLN 76 HG3 -0.01 -0.03 -0.26 -0.04 2.39 2.05 1wfeA11 GLN 76 HE21 -0.00 -0.01 -0.09 -0.04 6.97 6.82 1wfeA11 GLN 76 HE22 -0.00 0.02 -0.06 -0.04 7.69 7.60 1wfeA11 LYS 77 H -0.01 0.22 0.07 -0.55 8.42 8.14 1wfeA11 LYS 77 HA -0.01 0.17 0.94 -0.75 4.32 4.67 1wfeA11 LYS 77 HB2 -0.01 0.04 -0.02 -0.04 1.87 1.85 1wfeA11 LYS 77 HB3 -0.01 0.03 -0.08 -0.04 1.79 1.69 1wfeA11 LYS 77 HG2 -0.01 -0.05 0.17 -0.04 1.46 1.53 1wfeA11 LYS 77 HG3 -0.01 0.02 0.10 -0.04 1.46 1.52 1wfeA11 LYS 77 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 1wfeA11 LYS 77 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 1wfeA11 LYS 77 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.85 1wfeA11 LYS 77 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1wfeA11 LEU 78 H -0.01 0.17 0.01 -0.55 8.37 8.01 1wfeA11 LEU 78 HA -0.01 0.03 0.42 -0.75 4.35 4.04 1wfeA11 LEU 78 HB2 -0.00 -0.00 0.19 -0.04 1.64 1.79 1wfeA11 LEU 78 HB3 -0.00 0.03 0.03 -0.04 1.64 1.65 1wfeA11 LEU 78 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 1wfeA11 LEU 78 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1wfeA11 LEU 78 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1wfeA11 VAL 79 H -0.01 0.28 0.35 -0.55 8.24 8.31 1wfeA11 VAL 79 HA -0.00 0.07 0.67 -0.75 4.13 4.11 1wfeA11 VAL 79 HB -0.01 0.04 -0.27 -0.04 2.12 1.85 1wfeA11 VAL 79 HG13 -0.01 0.06 0.00 -0.04 0.97 0.99 1wfeA11 VAL 79 HG23 -0.01 -0.03 -0.05 -0.04 0.95 0.82 1wfeA11 ARG 80 H -0.00 0.22 0.15 -0.55 8.46 8.27 1wfeA11 ARG 80 HA -0.00 0.16 0.96 -0.75 4.34 4.70 1wfeA11 ARG 80 HB2 -0.00 0.04 0.08 -0.04 1.90 1.98 1wfeA11 ARG 80 HB3 -0.00 -0.02 -0.09 -0.04 1.80 1.65 1wfeA11 ARG 80 HG2 -0.00 -0.07 0.01 -0.04 1.67 1.56 1wfeA11 ARG 80 HG3 -0.00 0.10 -0.09 -0.04 1.67 1.63 1wfeA11 ARG 80 HD2 -0.00 0.07 -0.04 -0.04 3.22 3.22 1wfeA11 ARG 80 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1wfeA11 SER 81 H 0.00 0.10 0.15 -0.55 8.46 8.17 1wfeA11 SER 81 HA -0.00 -0.03 0.39 -0.75 4.49 4.09 1wfeA11 SER 81 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 1wfeA11 SER 81 HB3 0.00 0.07 0.08 -0.04 3.93 4.05 1wfeA11 GLY 82 H -0.01 0.01 0.18 -0.55 8.43 8.06 1wfeA11 GLY 82 HA2 -0.00 0.20 0.56 -0.51 4.01 4.25 1wfeA11 GLY 82 HA3 -0.01 0.01 0.44 -0.51 4.01 3.94 1wfeA11 PRO 83 HA -0.00 0.14 0.33 -0.51 4.44 4.40 1wfeA11 PRO 83 HB2 -0.00 0.01 0.10 -0.04 2.28 2.35 1wfeA11 PRO 83 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1wfeA11 PRO 83 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 1wfeA11 PRO 83 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1wfeA11 PRO 83 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 1wfeA11 PRO 83 HD3 -0.00 0.16 0.18 -0.04 3.65 3.94 1wfeA11 SER 84 H -0.00 -0.04 -1.16 -0.55 8.46 6.70 1wfeA11 SER 84 HA -0.01 -0.03 0.25 -0.75 4.49 3.95 1wfeA11 SER 84 HB2 -0.01 -0.06 0.03 -0.04 3.95 3.87 1wfeA11 SER 84 HB3 -0.00 0.08 0.04 -0.04 3.93 4.00 1wfeA11 SER 85 H -0.00 0.08 0.24 -0.55 8.46 8.23 1wfeA11 SER 85 HA -0.00 0.13 0.98 -0.75 4.49 4.84 1wfeA11 SER 85 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.92 1wfeA11 SER 85 HB3 -0.00 0.21 0.07 -0.04 3.93 4.17 1wfeA11 GLY 86 H 0.00 0.20 0.05 -0.55 8.43 8.14 1wfeA11 GLY 86 HA2 0.00 0.05 0.15 -0.51 4.01 3.70 1wfeA11 GLY 86 HA3 -0.00 0.24 0.69 -0.51 4.01 4.42