============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 30 1.000 -6.495 7.166 2.426 -99.200 -91.000 PHE 38 1.000 -1.696 -0.469 -2.126 -99.200 -91.000 HIS 42 0.900 -2.245 -3.631 4.464 -99.200 -91.000 TYR 44 0.840 0.861 5.777 6.011 -99.200 -91.000 HIS 48 0.900 1.604 0.223 -1.957 -99.200 -91.000 PHE 52 1.000 6.792 7.701 -11.324 -99.200 -91.000 PHE 54 1.000 13.509 3.694 -11.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfhA6 GLY 1 HA2 -0.00 -0.01 0.10 -0.51 4.01 3.59 1wfhA6 GLY 1 HA3 -0.00 -0.02 0.20 -0.51 4.01 3.68 1wfhA6 SER 2 H -0.00 0.22 0.02 -0.55 8.46 8.15 1wfhA6 SER 2 HA -0.00 0.08 0.76 -0.75 4.49 4.58 1wfhA6 SER 2 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 1wfhA6 SER 2 HB3 -0.00 0.02 0.19 -0.04 3.93 4.10 1wfhA6 SER 3 H -0.00 0.25 0.06 -0.55 8.46 8.23 1wfhA6 SER 3 HA -0.00 0.13 0.49 -0.75 4.49 4.36 1wfhA6 SER 3 HB2 -0.00 -0.08 0.07 -0.04 3.95 3.90 1wfhA6 SER 3 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.85 1wfhA6 GLY 4 H -0.00 0.01 0.02 -0.55 8.43 7.92 1wfhA6 GLY 4 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 1wfhA6 GLY 4 HA3 -0.00 0.12 0.35 -0.51 4.01 3.96 1wfhA6 SER 5 H -0.00 0.11 0.09 -0.55 8.46 8.11 1wfhA6 SER 5 HA -0.00 0.24 0.93 -0.75 4.49 4.90 1wfhA6 SER 5 HB2 -0.00 -0.06 0.02 -0.04 3.95 3.87 1wfhA6 SER 5 HB3 -0.00 0.00 -0.08 -0.04 3.93 3.81 1wfhA6 SER 6 H -0.00 0.29 0.12 -0.55 8.46 8.32 1wfhA6 SER 6 HA -0.00 0.07 0.61 -0.75 4.49 4.41 1wfhA6 SER 6 HB2 -0.00 0.06 -0.05 -0.04 3.95 3.92 1wfhA6 SER 6 HB3 -0.00 0.08 -0.17 -0.04 3.93 3.79 1wfhA6 GLY 7 H -0.00 0.13 0.10 -0.55 8.43 8.12 1wfhA6 GLY 7 HA2 -0.00 0.04 0.61 -0.51 4.01 4.15 1wfhA6 GLY 7 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 1wfhA6 GLN 8 H -0.00 0.09 0.20 -0.55 8.47 8.22 1wfhA6 GLN 8 HA -0.00 0.12 0.45 -0.75 4.36 4.17 1wfhA6 GLN 8 HB2 -0.00 0.06 0.02 -0.04 2.15 2.19 1wfhA6 GLN 8 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1wfhA6 GLN 8 HG2 -0.00 -0.03 -0.24 -0.04 2.40 2.09 1wfhA6 GLN 8 HG3 -0.00 0.02 -0.07 -0.04 2.39 2.29 1wfhA6 GLN 8 HE21 -0.00 0.03 0.05 -0.04 6.97 7.01 1wfhA6 GLN 8 HE22 -0.00 -0.01 0.07 -0.04 7.69 7.71 1wfhA6 PRO 9 HA -0.00 0.05 0.43 -0.51 4.44 4.41 1wfhA6 PRO 9 HB2 -0.00 0.05 0.10 -0.04 2.28 2.39 1wfhA6 PRO 9 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1wfhA6 PRO 9 HG2 -0.00 0.02 0.13 -0.04 2.03 2.13 1wfhA6 PRO 9 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1wfhA6 PRO 9 HD2 -0.00 0.05 0.17 -0.04 3.68 3.86 1wfhA6 PRO 9 HD3 -0.00 0.16 0.19 -0.04 3.65 3.95 1wfhA6 SER 10 H -0.00 0.19 0.25 -0.55 8.46 8.36 1wfhA6 SER 10 HA -0.00 0.06 0.39 -0.75 4.49 4.18 1wfhA6 SER 10 HB2 -0.00 0.05 0.06 -0.04 3.95 4.01 1wfhA6 SER 10 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.97 1wfhA6 PRO 11 HA -0.01 0.12 0.44 -0.51 4.44 4.49 1wfhA6 PRO 11 HB2 -0.01 0.05 -0.08 -0.04 2.28 2.20 1wfhA6 PRO 11 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1wfhA6 PRO 11 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.05 1wfhA6 PRO 11 HG3 -0.00 0.02 0.07 -0.04 2.03 2.07 1wfhA6 PRO 11 HD2 -0.00 0.04 0.20 -0.04 3.68 3.87 1wfhA6 PRO 11 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 1wfhA6 PRO 12 HA -0.01 0.04 0.45 -0.51 4.44 4.41 1wfhA6 PRO 12 HB2 -0.01 -0.06 0.08 -0.04 2.28 2.25 1wfhA6 PRO 12 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1wfhA6 PRO 12 HG2 -0.01 -0.00 0.18 -0.04 2.03 2.16 1wfhA6 PRO 12 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 1wfhA6 PRO 12 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1wfhA6 PRO 12 HD3 -0.01 0.23 0.22 -0.04 3.65 4.06 1wfhA6 GLN 13 H -0.01 0.18 0.13 -0.55 8.47 8.22 1wfhA6 GLN 13 HA -0.01 0.14 0.50 -0.75 4.36 4.24 1wfhA6 GLN 13 HB2 -0.01 0.00 0.15 -0.04 2.15 2.25 1wfhA6 GLN 13 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1wfhA6 GLN 13 HG2 -0.01 -0.05 -0.04 -0.04 2.40 2.26 1wfhA6 GLN 13 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.32 1wfhA6 GLN 13 HE21 -0.01 0.00 0.00 -0.04 6.97 6.93 1wfhA6 GLN 13 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.63 1wfhA6 ARG 14 H -0.01 0.27 -0.93 -0.55 8.46 7.23 1wfhA6 ARG 14 HA -0.02 0.03 0.18 -0.75 4.34 3.78 1wfhA6 ARG 14 HB2 -0.02 -0.04 -0.32 -0.04 1.90 1.48 1wfhA6 ARG 14 HB3 -0.02 0.14 0.37 -0.04 1.80 2.26 1wfhA6 ARG 14 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.61 1wfhA6 ARG 14 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1wfhA6 ARG 14 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.17 1wfhA6 ARG 14 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.11 1wfhA6 PRO 15 HA -0.01 0.09 0.29 -0.51 4.44 4.29 1wfhA6 PRO 15 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 1wfhA6 PRO 15 HB3 -0.01 0.01 0.00 -0.04 2.02 1.98 1wfhA6 PRO 15 HG2 -0.01 0.06 0.09 -0.04 2.03 2.12 1wfhA6 PRO 15 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1wfhA6 PRO 15 HD2 -0.01 0.13 0.03 -0.04 3.68 3.79 1wfhA6 PRO 15 HD3 -0.01 -0.11 -0.16 -0.04 3.65 3.33 1wfhA6 ASN 16 H -0.02 0.35 0.17 -0.55 8.53 8.48 1wfhA6 ASN 16 HA -0.03 0.13 0.81 -0.75 4.76 4.92 1wfhA6 ASN 16 HB2 -0.03 0.19 0.07 -0.04 2.88 3.07 1wfhA6 ASN 16 HB3 -0.04 -0.09 -0.14 -0.04 2.79 2.47 1wfhA6 ASN 16 HD21 -0.04 -0.06 -0.13 -0.04 7.03 6.77 1wfhA6 ASN 16 HD22 -0.03 -0.01 -0.12 -0.04 7.74 7.54 1wfhA6 ARG 17 H -0.04 0.27 0.08 -0.55 8.46 8.22 1wfhA6 ARG 17 HA -0.01 -0.09 0.87 -0.75 4.34 4.35 1wfhA6 ARG 17 HB2 -0.02 0.09 0.11 -0.04 1.90 2.03 1wfhA6 ARG 17 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.75 1wfhA6 ARG 17 HG2 -0.01 -0.06 -0.15 -0.04 1.67 1.41 1wfhA6 ARG 17 HG3 -0.01 0.07 -0.22 -0.04 1.67 1.47 1wfhA6 ARG 17 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 1wfhA6 ARG 17 HD3 -0.00 0.06 0.02 -0.04 3.22 3.25 1wfhA6 CYS 18 H 0.01 -0.14 -0.00 -0.55 8.50 7.82 1wfhA6 CYS 18 HA -0.06 0.42 0.34 -0.75 4.58 4.52 1wfhA6 CYS 18 HB2 0.07 0.10 0.10 -0.04 2.97 3.20 1wfhA6 CYS 18 HB3 0.09 -0.23 0.15 -0.04 2.97 2.94 1wfhA6 THR 19 H -0.19 0.19 0.35 -0.55 8.28 8.09 1wfhA6 THR 19 HA -0.08 0.28 0.83 -0.75 4.39 4.67 1wfhA6 THR 19 HB -0.49 -0.03 0.04 -0.04 4.32 3.81 1wfhA6 THR 19 HG23 -0.03 0.02 0.12 -0.04 1.22 1.29 1wfhA6 VAL 20 H 0.17 -0.27 -0.02 -0.55 8.24 7.58 1wfhA6 VAL 20 HA 0.07 0.36 0.94 -0.75 4.13 4.74 1wfhA6 VAL 20 HB 0.26 -0.22 0.12 -0.04 2.12 2.24 1wfhA6 VAL 20 HG13 -0.61 0.03 -0.15 -0.04 0.97 0.20 1wfhA6 VAL 20 HG23 0.11 0.06 -0.08 -0.04 0.95 1.00 1wfhA6 CYS 21 H 0.21 -0.22 0.08 -0.55 8.50 8.03 1wfhA6 CYS 21 HA 0.09 0.35 0.79 -0.75 4.58 5.07 1wfhA6 CYS 21 HB2 0.11 0.10 0.09 -0.04 2.97 3.23 1wfhA6 CYS 21 HB3 0.29 0.06 -0.10 -0.04 2.97 3.17 1wfhA6 ARG 22 H 0.08 -0.11 -0.24 -0.55 8.46 7.64 1wfhA6 ARG 22 HA 0.02 0.12 0.22 -0.75 4.34 3.94 1wfhA6 ARG 22 HB2 0.02 0.12 -0.07 -0.04 1.90 1.93 1wfhA6 ARG 22 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 1wfhA6 ARG 22 HG2 0.00 0.02 -0.07 -0.04 1.67 1.58 1wfhA6 ARG 22 HG3 0.01 0.35 -0.06 -0.04 1.67 1.92 1wfhA6 ARG 22 HD2 0.03 0.09 -0.39 -0.04 3.22 2.90 1wfhA6 ARG 22 HD3 0.04 -0.25 -0.78 -0.04 3.22 2.19 1wfhA6 LYS 23 H 0.05 -0.11 -0.20 -0.55 8.42 7.61 1wfhA6 LYS 23 HA 0.02 0.32 0.63 -0.75 4.32 4.54 1wfhA6 LYS 23 HB2 0.02 0.09 0.13 -0.04 1.87 2.07 1wfhA6 LYS 23 HB3 0.04 0.05 -0.01 -0.04 1.79 1.83 1wfhA6 LYS 23 HG2 0.05 -0.15 0.04 -0.04 1.46 1.36 1wfhA6 LYS 23 HG3 0.03 -0.03 -0.05 -0.04 1.46 1.37 1wfhA6 LYS 23 HD2 0.02 -0.09 0.10 -0.04 1.69 1.69 1wfhA6 LYS 23 HD3 0.01 0.11 0.07 -0.04 1.68 1.84 1wfhA6 LYS 23 HE2 -0.01 0.11 0.03 -0.04 2.99 3.08 1wfhA6 LYS 23 HE3 -0.06 -0.16 0.06 -0.04 2.99 2.79 1wfhA6 ARG 24 H 0.01 0.31 -0.68 -0.55 8.46 7.55 1wfhA6 ARG 24 HA -0.00 0.12 0.23 -0.75 4.34 3.93 1wfhA6 ARG 24 HB2 0.00 0.03 -0.05 -0.04 1.90 1.84 1wfhA6 ARG 24 HB3 0.00 0.01 0.03 -0.04 1.80 1.81 1wfhA6 ARG 24 HG2 -0.00 0.09 -0.12 -0.04 1.67 1.60 1wfhA6 ARG 24 HG3 -0.00 0.00 -0.09 -0.04 1.67 1.54 1wfhA6 ARG 24 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1wfhA6 ARG 24 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1wfhA6 VAL 25 H 0.01 -0.37 -0.40 -0.55 8.24 6.93 1wfhA6 VAL 25 HA 0.02 -0.02 0.34 -0.75 4.13 3.72 1wfhA6 VAL 25 HB 0.05 0.20 0.01 -0.04 2.12 2.33 1wfhA6 VAL 25 HG13 0.06 -0.11 -0.23 -0.04 0.97 0.65 1wfhA6 VAL 25 HG23 0.00 0.05 -0.25 -0.04 0.95 0.70 1wfhA6 GLY 26 H 0.01 0.04 0.24 -0.55 8.43 8.17 1wfhA6 GLY 26 HA2 -0.01 0.27 0.83 -0.51 4.01 4.59 1wfhA6 GLY 26 HA3 -0.00 -0.01 0.41 -0.51 4.01 3.90 1wfhA6 LEU 27 H -0.00 0.14 0.16 -0.55 8.37 8.12 1wfhA6 LEU 27 HA -0.02 0.10 0.37 -0.75 4.35 4.05 1wfhA6 LEU 27 HB2 -0.00 0.00 0.18 -0.04 1.64 1.78 1wfhA6 LEU 27 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 1wfhA6 LEU 27 HG -0.01 0.02 0.04 -0.04 1.64 1.66 1wfhA6 LEU 27 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 1wfhA6 LEU 27 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86 1wfhA6 THR 28 H 0.01 -0.03 -0.49 -0.55 8.28 7.22 1wfhA6 THR 28 HA -0.01 0.25 0.89 -0.75 4.39 4.76 1wfhA6 THR 28 HB 0.06 0.06 -0.05 -0.04 4.32 4.34 1wfhA6 THR 28 HG23 0.05 -0.05 0.11 -0.04 1.22 1.29 1wfhA6 GLY 29 H -0.09 0.34 -0.09 -0.55 8.43 8.04 1wfhA6 GLY 29 HA2 0.10 0.10 0.91 -0.51 4.01 4.61 1wfhA6 GLY 29 HA3 -0.00 0.18 0.14 -0.51 4.01 3.82 1wfhA6 PHE 30 H 0.31 0.46 0.11 -0.55 8.34 8.67 1wfhA6 PHE 30 HA 0.01 0.18 0.85 -0.75 4.62 4.91 1wfhA6 PHE 30 HB2 0.05 -0.03 0.01 -0.04 3.15 3.14 1wfhA6 PHE 30 HB3 0.04 0.05 -0.09 -0.04 3.06 3.01 1wfhA6 PHE 30 HD2 -0.02 -0.02 -0.22 -0.04 7.28 6.99 1wfhA6 PHE 30 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.21 1wfhA6 PHE 30 HZ -0.03 0.01 -0.05 -0.04 7.32 7.21 1wfhA6 MET 31 H 0.03 0.22 0.10 -0.55 8.47 8.28 1wfhA6 MET 31 HA 0.05 0.15 0.92 -0.75 4.52 4.88 1wfhA6 MET 31 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.09 1wfhA6 MET 31 HB3 0.02 -0.02 0.19 -0.04 2.03 2.18 1wfhA6 MET 31 HG2 0.02 0.09 -0.11 -0.04 2.63 2.59 1wfhA6 MET 31 HG3 -0.01 0.03 -0.29 -0.04 2.56 2.25 1wfhA6 MET 31 HE3 -0.03 -0.01 -0.21 -0.04 2.10 1.81 1wfhA6 CYS 32 H 0.22 0.30 0.28 -0.55 8.50 8.75 1wfhA6 CYS 32 HA 0.21 0.05 0.31 -0.75 4.58 4.39 1wfhA6 CYS 32 HB2 0.54 0.13 0.10 -0.04 2.97 3.69 1wfhA6 CYS 32 HB3 0.32 -0.17 0.02 -0.04 2.97 3.10 1wfhA6 ARG 33 H 0.16 0.08 0.18 -0.55 8.46 8.32 1wfhA6 ARG 33 HA 0.09 0.22 0.53 -0.75 4.34 4.43 1wfhA6 ARG 33 HB2 0.08 0.06 0.03 -0.04 1.90 2.03 1wfhA6 ARG 33 HB3 0.06 0.03 0.12 -0.04 1.80 1.97 1wfhA6 ARG 33 HG2 0.12 -0.09 0.16 -0.04 1.67 1.82 1wfhA6 ARG 33 HG3 0.16 0.04 -0.03 -0.04 1.67 1.80 1wfhA6 ARG 33 HD2 -0.06 0.05 -0.02 -0.04 3.22 3.15 1wfhA6 ARG 33 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1wfhA6 CYS 34 H 0.20 -0.01 -0.01 -0.55 8.50 8.13 1wfhA6 CYS 34 HA 0.19 0.06 0.33 -0.75 4.58 4.41 1wfhA6 CYS 34 HB2 0.15 0.13 0.01 -0.04 2.97 3.21 1wfhA6 CYS 34 HB3 0.21 -0.05 0.06 -0.04 2.97 3.16 1wfhA6 GLY 35 H 0.11 -0.10 -0.82 -0.55 8.43 7.07 1wfhA6 GLY 35 HA2 0.04 0.10 0.16 -0.51 4.01 3.80 1wfhA6 GLY 35 HA3 0.03 0.20 0.92 -0.51 4.01 4.65 1wfhA6 THR 36 H 0.04 -0.00 -0.02 -0.55 8.28 7.75 1wfhA6 THR 36 HA -0.15 0.25 0.82 -0.75 4.39 4.56 1wfhA6 THR 36 HB -0.75 -0.01 -0.03 -0.04 4.32 3.49 1wfhA6 THR 36 HG23 -0.10 0.04 -0.15 -0.04 1.22 0.97 1wfhA6 THR 37 H -0.37 0.23 0.10 -0.55 8.28 7.70 1wfhA6 THR 37 HA -0.11 0.24 0.99 -0.75 4.39 4.77 1wfhA6 THR 37 HB -0.14 -0.02 -0.12 -0.04 4.32 4.00 1wfhA6 THR 37 HG23 -0.03 0.02 -0.32 -0.04 1.22 0.85 1wfhA6 PHE 38 H 0.13 0.88 0.32 -0.55 8.34 9.11 1wfhA6 PHE 38 HA 0.04 -0.13 1.00 -0.75 4.62 4.78 1wfhA6 PHE 38 HB2 0.07 0.10 -0.05 -0.04 3.15 3.23 1wfhA6 PHE 38 HB3 0.12 -0.18 -0.13 -0.04 3.06 2.83 1wfhA6 PHE 38 HD2 -0.03 -0.11 -0.00 -0.04 7.28 7.10 1wfhA6 PHE 38 HE2 -0.35 -0.01 -0.11 -0.04 7.38 6.86 1wfhA6 PHE 38 HZ -0.73 0.09 -0.07 -0.04 7.32 6.56 1wfhA6 CYS 39 H 0.29 0.02 0.13 -0.55 8.50 8.39 1wfhA6 CYS 39 HA 0.13 0.39 0.79 -0.75 4.58 5.13 1wfhA6 CYS 39 HB2 0.00 0.05 0.23 -0.04 2.97 3.21 1wfhA6 CYS 39 HB3 0.06 0.02 0.13 -0.04 2.97 3.13 1wfhA6 GLY 40 H 0.05 0.28 0.19 -0.55 8.43 8.41 1wfhA6 GLY 40 HA2 -0.15 0.13 0.36 -0.51 4.01 3.84 1wfhA6 GLY 40 HA3 -0.00 0.11 0.33 -0.51 4.01 3.95 1wfhA6 SER 41 H -0.09 -0.06 -0.43 -0.55 8.46 7.33 1wfhA6 SER 41 HA -0.01 0.25 0.75 -0.75 4.49 4.72 1wfhA6 SER 41 HB2 -0.11 0.04 0.02 -0.04 3.95 3.86 1wfhA6 SER 41 HB3 -0.41 -0.07 0.02 -0.04 3.93 3.43 1wfhA6 HIS 42 H -0.04 -0.04 -0.18 -0.55 8.41 7.61 1wfhA6 HIS 42 HA 0.04 0.27 0.84 -0.75 4.63 5.03 1wfhA6 HIS 42 HB2 0.20 -0.30 0.14 -0.04 3.26 3.26 1wfhA6 HIS 42 HB3 0.08 0.11 0.15 -0.04 3.20 3.50 1wfhA6 HIS 42 HD2 0.05 0.20 -0.24 -0.04 6.97 6.93 1wfhA6 HIS 42 HE1 0.06 0.07 -0.12 -0.04 7.75 7.72 1wfhA6 ARG 43 H -0.04 0.12 -0.40 -0.55 8.46 7.59 1wfhA6 ARG 43 HA 0.12 0.01 0.34 -0.75 4.34 4.06 1wfhA6 ARG 43 HB2 -0.55 -0.04 -0.05 -0.04 1.90 1.22 1wfhA6 ARG 43 HB3 -0.39 0.10 -0.04 -0.04 1.80 1.43 1wfhA6 ARG 43 HG2 -0.60 0.05 -0.08 -0.04 1.67 1.00 1wfhA6 ARG 43 HG3 -1.02 -0.01 -0.30 -0.04 1.67 0.30 1wfhA6 ARG 43 HD2 -1.46 -0.04 -0.03 -0.04 3.22 1.64 1wfhA6 ARG 43 HD3 -0.82 0.05 -0.01 -0.04 3.22 2.40 1wfhA6 TYR 44 H -0.06 0.05 -0.31 -0.55 8.29 7.42 1wfhA6 TYR 44 HA -0.07 0.13 0.39 -0.75 4.56 4.25 1wfhA6 TYR 44 HB2 -0.08 -0.01 0.00 -0.04 3.06 2.93 1wfhA6 TYR 44 HB3 -0.10 -0.07 0.03 -0.04 2.98 2.81 1wfhA6 TYR 44 HD2 -0.07 0.03 0.00 -0.04 7.15 7.07 1wfhA6 TYR 44 HE2 -0.07 0.04 0.01 -0.04 6.85 6.79 1wfhA6 PRO 45 HA -0.75 0.15 0.39 -0.51 4.44 3.73 1wfhA6 PRO 45 HB2 -0.12 0.06 -0.03 -0.04 2.28 2.16 1wfhA6 PRO 45 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 1wfhA6 PRO 45 HG2 -0.03 -0.02 0.13 -0.04 2.03 2.06 1wfhA6 PRO 45 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1wfhA6 PRO 45 HD2 0.14 0.08 0.22 -0.04 3.68 4.08 1wfhA6 PRO 45 HD3 0.04 0.23 0.21 -0.04 3.65 4.08 1wfhA6 GLU 46 H -0.10 0.16 -0.04 -0.55 8.60 8.08 1wfhA6 GLU 46 HA -0.13 0.10 0.35 -0.75 4.29 3.86 1wfhA6 GLU 46 HB2 -0.08 0.08 0.02 -0.04 2.09 2.07 1wfhA6 GLU 46 HB3 -0.08 0.01 0.09 -0.04 1.99 1.98 1wfhA6 GLU 46 HG2 -0.08 -0.12 -0.00 -0.04 2.34 2.11 1wfhA6 GLU 46 HG3 -0.10 0.09 -0.19 -0.04 2.34 2.11 1wfhA6 VAL 47 H -0.11 -0.00 -0.54 -0.55 8.24 7.04 1wfhA6 VAL 47 HA -0.06 0.06 0.34 -0.75 4.13 3.72 1wfhA6 VAL 47 HB -0.03 0.20 0.00 -0.04 2.12 2.26 1wfhA6 VAL 47 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 1wfhA6 VAL 47 HG23 0.08 -0.04 0.02 -0.04 0.95 0.97 1wfhA6 HIS 48 H -0.46 0.25 -0.29 -0.55 8.41 7.37 1wfhA6 HIS 48 HA -0.11 0.17 0.71 -0.75 4.63 4.65 1wfhA6 HIS 48 HB2 -0.02 0.02 0.09 -0.04 3.26 3.31 1wfhA6 HIS 48 HB3 -0.44 -0.08 0.00 -0.04 3.20 2.63 1wfhA6 HIS 48 HD2 -1.15 0.26 -0.02 -0.04 6.97 6.01 1wfhA6 HIS 48 HE1 0.09 -0.17 -0.01 -0.04 7.75 7.62 1wfhA6 GLY 49 H -0.14 0.37 -0.73 -0.55 8.43 7.38 1wfhA6 GLY 49 HA2 -0.09 -0.04 0.32 -0.51 4.01 3.69 1wfhA6 GLY 49 HA3 -0.02 -0.03 0.31 -0.51 4.01 3.76 1wfhA6 CYS 50 H -0.31 0.37 -0.22 -0.55 8.50 7.80 1wfhA6 CYS 50 HA 0.15 0.07 0.31 -0.75 4.58 4.35 1wfhA6 CYS 50 HB2 -0.25 -0.10 0.09 -0.04 2.97 2.67 1wfhA6 CYS 50 HB3 -0.02 -0.03 -0.09 -0.04 2.97 2.79 1wfhA6 THR 51 H 0.17 0.09 0.09 -0.55 8.28 8.09 1wfhA6 THR 51 HA 0.14 0.09 0.67 -0.75 4.39 4.54 1wfhA6 THR 51 HB 0.09 0.17 -0.06 -0.04 4.32 4.49 1wfhA6 THR 51 HG23 0.10 0.01 0.07 -0.04 1.22 1.36 1wfhA6 PHE 52 H 0.29 0.19 0.05 -0.55 8.34 8.31 1wfhA6 PHE 52 HA 0.08 0.15 0.86 -0.75 4.62 4.95 1wfhA6 PHE 52 HB2 0.08 -0.06 -0.01 -0.04 3.15 3.12 1wfhA6 PHE 52 HB3 0.11 -0.01 0.08 -0.04 3.06 3.20 1wfhA6 PHE 52 HD2 0.11 -0.05 -0.12 -0.04 7.28 7.18 1wfhA6 PHE 52 HE2 0.07 -0.03 -0.04 -0.04 7.38 7.34 1wfhA6 PHE 52 HZ 0.05 -0.04 -0.01 -0.04 7.32 7.29 1wfhA6 ASP 53 H -0.37 0.18 0.14 -0.55 8.40 7.80 1wfhA6 ASP 53 HA -0.35 0.02 0.37 -0.75 4.63 3.92 1wfhA6 ASP 53 HB2 -0.24 0.04 0.13 -0.04 2.71 2.61 1wfhA6 ASP 53 HB3 -0.41 -0.01 0.15 -0.04 2.70 2.39 1wfhA6 PHE 54 H -0.67 0.16 0.25 -0.55 8.34 7.52 1wfhA6 PHE 54 HA -0.08 0.12 0.94 -0.75 4.62 4.85 1wfhA6 PHE 54 HB2 0.07 0.04 0.02 -0.04 3.15 3.24 1wfhA6 PHE 54 HB3 0.14 0.03 0.01 -0.04 3.06 3.21 1wfhA6 PHE 54 HD2 0.03 0.15 -0.03 -0.04 7.28 7.40 1wfhA6 PHE 54 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 1wfhA6 PHE 54 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29 1wfhA6 LYS 55 H 0.08 0.13 0.11 -0.55 8.42 8.20 1wfhA6 LYS 55 HA -0.03 0.15 0.70 -0.75 4.32 4.38 1wfhA6 LYS 55 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1wfhA6 LYS 55 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 1wfhA6 LYS 55 HG2 0.07 -0.06 0.01 -0.04 1.46 1.44 1wfhA6 LYS 55 HG3 0.05 0.15 -0.32 -0.04 1.46 1.29 1wfhA6 LYS 55 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1wfhA6 LYS 55 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1wfhA6 LYS 55 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.93 1wfhA6 LYS 55 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1wfhA6 SER 56 H 0.03 0.10 0.13 -0.55 8.46 8.18 1wfhA6 SER 56 HA 0.09 0.08 0.52 -0.75 4.49 4.43 1wfhA6 SER 56 HB2 0.04 0.01 0.10 -0.04 3.95 4.06 1wfhA6 SER 56 HB3 0.03 -0.01 0.05 -0.04 3.93 3.95 1wfhA6 ALA 57 H 0.05 0.14 0.18 -0.55 8.40 8.23 1wfhA6 ALA 57 HA 0.04 0.09 0.67 -0.75 4.34 4.38 1wfhA6 ALA 57 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1wfhA6 GLY 58 H 0.02 0.16 0.09 -0.55 8.43 8.16 1wfhA6 GLY 58 HA2 0.02 0.24 0.84 -0.51 4.01 4.60 1wfhA6 GLY 58 HA3 0.02 0.02 0.29 -0.51 4.01 3.82 1wfhA6 SER 59 H 0.02 0.04 -0.14 -0.55 8.46 7.83 1wfhA6 SER 59 HA 0.01 -0.07 0.35 -0.75 4.49 4.03 1wfhA6 SER 59 HB2 0.01 -0.06 0.09 -0.04 3.95 3.95 1wfhA6 SER 59 HB3 0.01 0.04 0.02 -0.04 3.93 3.97 1wfhA6 GLY 60 H 0.01 -0.00 0.16 -0.55 8.43 8.05 1wfhA6 GLY 60 HA2 0.01 0.17 0.80 -0.51 4.01 4.47 1wfhA6 GLY 60 HA3 0.01 -0.03 0.45 -0.51 4.01 3.92 1wfhA6 PRO 61 HA 0.01 0.09 0.45 -0.51 4.44 4.48 1wfhA6 PRO 61 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 1wfhA6 PRO 61 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1wfhA6 PRO 61 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1wfhA6 PRO 61 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 1wfhA6 PRO 61 HD2 0.01 -0.01 0.27 -0.04 3.68 3.90 1wfhA6 PRO 61 HD3 0.01 0.14 0.20 -0.04 3.65 3.95 1wfhA6 SER 62 H 0.00 0.25 0.20 -0.55 8.46 8.37 1wfhA6 SER 62 HA 0.01 0.00 0.40 -0.75 4.49 4.15 1wfhA6 SER 62 HB2 0.01 0.18 -0.42 -0.04 3.95 3.68 1wfhA6 SER 62 HB3 0.00 0.10 -0.09 -0.04 3.93 3.90 1wfhA6 SER 63 H 0.00 0.08 0.12 -0.55 8.46 8.12 1wfhA6 SER 63 HA 0.00 0.00 0.36 -0.75 4.49 4.11 1wfhA6 SER 63 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 1wfhA6 SER 63 HB3 0.00 0.04 0.06 -0.04 3.93 4.00 1wfhA6 GLY 64 H 0.00 0.04 0.09 -0.55 8.43 8.01 1wfhA6 GLY 64 HA2 0.00 0.28 0.74 -0.51 4.01 4.52 1wfhA6 GLY 64 HA3 0.00 0.06 0.18 -0.51 4.01 3.74