============================================================================= 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. HIS 27 0.900 -16.056 7.821 2.288 -99.200 -91.000 HIS 46 0.900 2.465 -2.794 -11.809 -99.200 -91.000 PHE 65 1.000 2.993 -12.202 -2.807 -99.200 -91.000 PHE 68 1.000 -2.228 -14.276 1.143 -99.200 -91.000 HIS 85 0.900 -7.643 6.020 13.214 -99.200 -91.000 TYR 90 0.840 -0.965 -9.382 8.003 -99.200 -91.000 TYR 93 0.840 6.471 -3.949 -1.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wf9A4 GLY 1 HA2 -0.00 -0.13 0.17 -0.51 4.01 3.54 1wf9A4 GLY 1 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 1wf9A4 SER 2 H -0.00 0.03 0.03 -0.55 8.46 7.98 1wf9A4 SER 2 HA -0.00 -0.06 0.37 -0.75 4.49 4.04 1wf9A4 SER 2 HB2 0.00 0.10 -0.27 -0.04 3.95 3.74 1wf9A4 SER 2 HB3 0.00 0.02 0.02 -0.04 3.93 3.92 1wf9A4 SER 3 H -0.00 0.05 0.03 -0.55 8.46 7.99 1wf9A4 SER 3 HA 0.00 0.17 0.55 -0.75 4.49 4.46 1wf9A4 SER 3 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 1wf9A4 SER 3 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1wf9A4 GLY 4 H 0.01 0.25 0.05 -0.55 8.43 8.18 1wf9A4 GLY 4 HA2 0.00 0.03 0.49 -0.51 4.01 4.02 1wf9A4 GLY 4 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 1wf9A4 SER 5 H 0.01 0.13 0.07 -0.55 8.46 8.13 1wf9A4 SER 5 HA 0.06 0.05 0.56 -0.75 4.49 4.41 1wf9A4 SER 5 HB2 0.19 0.03 -0.01 -0.04 3.95 4.12 1wf9A4 SER 5 HB3 0.03 -0.01 0.07 -0.04 3.93 3.98 1wf9A4 SER 6 H 0.04 0.09 0.15 -0.55 8.46 8.20 1wf9A4 SER 6 HA 0.02 0.12 0.39 -0.75 4.49 4.26 1wf9A4 SER 6 HB2 0.01 -0.10 0.13 -0.04 3.95 3.94 1wf9A4 SER 6 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 1wf9A4 GLY 7 H 0.03 -0.02 -0.17 -0.55 8.43 7.73 1wf9A4 GLY 7 HA2 0.05 0.19 0.53 -0.51 4.01 4.27 1wf9A4 GLY 7 HA3 0.02 0.03 0.35 -0.51 4.01 3.90 1wf9A4 THR 8 H -0.03 0.33 0.10 -0.55 8.28 8.13 1wf9A4 THR 8 HA -0.17 0.17 0.96 -0.75 4.39 4.60 1wf9A4 THR 8 HB -0.02 0.02 -0.16 -0.04 4.32 4.11 1wf9A4 THR 8 HG23 -0.03 -0.02 -0.24 -0.04 1.22 0.88 1wf9A4 MET 9 H -1.21 0.23 0.09 -0.55 8.47 7.03 1wf9A4 MET 9 HA -0.19 0.25 1.03 -0.75 4.52 4.86 1wf9A4 MET 9 HB2 -0.18 -0.04 -0.11 -0.04 2.15 1.78 1wf9A4 MET 9 HB3 -0.40 0.01 0.04 -0.04 2.03 1.63 1wf9A4 MET 9 HG2 -0.11 0.09 -0.30 -0.04 2.63 2.27 1wf9A4 MET 9 HG3 -0.07 -0.01 -0.22 -0.04 2.56 2.22 1wf9A4 MET 9 HE3 -0.03 -0.02 -0.35 -0.04 2.10 1.66 1wf9A4 LEU 10 H -0.11 0.89 0.33 -0.55 8.37 8.93 1wf9A4 LEU 10 HA -0.07 0.13 0.91 -0.75 4.35 4.56 1wf9A4 LEU 10 HB2 -0.06 0.03 0.02 -0.04 1.64 1.59 1wf9A4 LEU 10 HB3 -0.05 0.03 -0.19 -0.04 1.64 1.39 1wf9A4 LEU 10 HG -0.04 -0.03 -0.22 -0.04 1.64 1.31 1wf9A4 LEU 10 HD13 -0.03 0.02 -0.20 -0.04 0.93 0.68 1wf9A4 LEU 10 HD23 -0.09 0.07 -0.66 -0.04 0.89 0.17 1wf9A4 ARG 11 H -0.05 0.32 0.08 -0.55 8.46 8.26 1wf9A4 ARG 11 HA -0.05 0.07 0.74 -0.75 4.34 4.34 1wf9A4 ARG 11 HB2 -0.03 0.08 0.17 -0.04 1.90 2.07 1wf9A4 ARG 11 HB3 -0.06 -0.01 0.14 -0.04 1.80 1.83 1wf9A4 ARG 11 HG2 -0.03 0.06 -0.09 -0.04 1.67 1.57 1wf9A4 ARG 11 HG3 -0.02 -0.07 -0.07 -0.04 1.67 1.47 1wf9A4 ARG 11 HD2 -0.02 0.05 0.01 -0.04 3.22 3.22 1wf9A4 ARG 11 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1wf9A4 VAL 12 H -0.06 0.59 0.50 -0.55 8.24 8.72 1wf9A4 VAL 12 HA -0.13 0.11 0.77 -0.75 4.13 4.13 1wf9A4 VAL 12 HB -0.05 -0.08 -0.13 -0.04 2.12 1.82 1wf9A4 VAL 12 HG13 -0.06 -0.04 -0.26 -0.04 0.97 0.57 1wf9A4 VAL 12 HG23 -0.04 -0.05 -0.17 -0.04 0.95 0.65 1wf9A4 ARG 13 H -0.15 0.35 0.42 -0.55 8.46 8.53 1wf9A4 ARG 13 HA -0.03 0.12 1.21 -0.75 4.34 4.89 1wf9A4 ARG 13 HB2 -0.22 0.02 0.01 -0.04 1.90 1.67 1wf9A4 ARG 13 HB3 -0.35 -0.04 0.22 -0.04 1.80 1.59 1wf9A4 ARG 13 HG2 0.38 -0.08 -0.11 -0.04 1.67 1.82 1wf9A4 ARG 13 HG3 0.13 0.15 -0.28 -0.04 1.67 1.62 1wf9A4 ARG 13 HD2 0.06 0.01 -0.10 -0.04 3.22 3.14 1wf9A4 ARG 13 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1wf9A4 SER 14 H 0.06 0.85 0.38 -0.55 8.46 9.20 1wf9A4 SER 14 HA 0.13 0.39 1.17 -0.75 4.49 5.43 1wf9A4 SER 14 HB2 0.19 -0.22 0.04 -0.04 3.95 3.92 1wf9A4 SER 14 HB3 0.24 0.04 0.04 -0.04 3.93 4.21 1wf9A4 ARG 15 H 0.07 0.28 0.23 -0.55 8.46 8.48 1wf9A4 ARG 15 HA 0.05 0.06 0.37 -0.75 4.34 4.06 1wf9A4 ARG 15 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 1wf9A4 ARG 15 HB3 0.02 0.09 0.20 -0.04 1.80 2.07 1wf9A4 ARG 15 HG2 -0.10 0.03 0.18 -0.04 1.67 1.74 1wf9A4 ARG 15 HG3 -0.05 -0.17 0.08 -0.04 1.67 1.49 1wf9A4 ARG 15 HD2 -0.07 0.08 0.05 -0.04 3.22 3.25 1wf9A4 ARG 15 HD3 -0.28 0.04 0.02 -0.04 3.22 2.97 1wf9A4 ASP 16 H 0.09 -0.00 -0.36 -0.55 8.40 7.57 1wf9A4 ASP 16 HA 0.04 0.11 0.49 -0.75 4.63 4.52 1wf9A4 ASP 16 HB2 0.15 -0.05 0.03 -0.04 2.71 2.80 1wf9A4 ASP 16 HB3 0.09 0.03 -0.15 -0.04 2.70 2.64 1wf9A4 GLY 17 H 0.07 0.31 -0.24 -0.55 8.43 8.01 1wf9A4 GLY 17 HA2 0.04 0.03 0.27 -0.51 4.01 3.84 1wf9A4 GLY 17 HA3 0.03 0.12 0.57 -0.51 4.01 4.22 1wf9A4 LEU 18 H 0.02 0.16 0.18 -0.55 8.37 8.18 1wf9A4 LEU 18 HA -0.00 0.02 0.99 -0.75 4.35 4.61 1wf9A4 LEU 18 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1wf9A4 LEU 18 HB3 0.00 -0.04 0.18 -0.04 1.64 1.74 1wf9A4 LEU 18 HG -0.03 0.10 -0.29 -0.04 1.64 1.39 1wf9A4 LEU 18 HD13 -0.06 -0.04 -0.14 -0.04 0.93 0.65 1wf9A4 LEU 18 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1wf9A4 GLU 19 H -0.02 0.59 0.31 -0.55 8.60 8.94 1wf9A4 GLU 19 HA -0.02 0.20 0.98 -0.75 4.29 4.70 1wf9A4 GLU 19 HB2 -0.02 -0.07 -0.07 -0.04 2.09 1.89 1wf9A4 GLU 19 HB3 -0.04 0.03 -0.05 -0.04 1.99 1.90 1wf9A4 GLU 19 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.23 1wf9A4 GLU 19 HG3 -0.00 0.11 -0.51 -0.04 2.34 1.90 1wf9A4 ARG 20 H -0.03 0.23 0.18 -0.55 8.46 8.28 1wf9A4 ARG 20 HA -0.05 0.25 1.20 -0.75 4.34 4.99 1wf9A4 ARG 20 HB2 -0.04 -0.02 -0.10 -0.04 1.90 1.69 1wf9A4 ARG 20 HB3 -0.03 0.02 -0.10 -0.04 1.80 1.65 1wf9A4 ARG 20 HG2 -0.02 0.01 0.07 -0.04 1.67 1.68 1wf9A4 ARG 20 HG3 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1wf9A4 ARG 20 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.07 1wf9A4 ARG 20 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1wf9A4 VAL 21 H -0.06 0.61 0.32 -0.55 8.24 8.55 1wf9A4 VAL 21 HA -0.05 0.19 0.87 -0.75 4.13 4.38 1wf9A4 VAL 21 HB -0.05 -0.02 -0.01 -0.04 2.12 2.00 1wf9A4 VAL 21 HG13 -0.05 -0.04 -0.06 -0.04 0.97 0.79 1wf9A4 VAL 21 HG23 -0.05 0.05 -0.37 -0.04 0.95 0.53 1wf9A4 SER 22 H -0.05 0.19 0.16 -0.55 8.46 8.22 1wf9A4 SER 22 HA -0.08 0.18 0.98 -0.75 4.49 4.81 1wf9A4 SER 22 HB2 -0.04 -0.03 0.03 -0.04 3.95 3.87 1wf9A4 SER 22 HB3 -0.03 0.02 0.08 -0.04 3.93 3.95 1wf9A4 VAL 23 H -0.06 0.78 0.34 -0.55 8.24 8.75 1wf9A4 VAL 23 HA -0.02 0.22 0.87 -0.75 4.13 4.44 1wf9A4 VAL 23 HB -0.00 -0.14 0.11 -0.04 2.12 2.04 1wf9A4 VAL 23 HG13 -0.04 -0.01 -0.35 -0.04 0.97 0.53 1wf9A4 VAL 23 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.70 1wf9A4 ASP 24 H 0.03 0.05 0.13 -0.55 8.40 8.06 1wf9A4 ASP 24 HA 0.08 0.25 0.94 -0.75 4.63 5.14 1wf9A4 ASP 24 HB2 0.02 -0.12 0.13 -0.04 2.71 2.71 1wf9A4 ASP 24 HB3 0.18 0.03 -0.02 -0.04 2.70 2.86 1wf9A4 GLY 25 H 0.20 0.16 0.18 -0.55 8.43 8.43 1wf9A4 GLY 25 HA2 0.03 0.13 0.27 -0.51 4.01 3.92 1wf9A4 GLY 25 HA3 -0.10 0.14 0.48 -0.51 4.01 4.02 1wf9A4 PRO 26 HA 0.05 0.07 0.58 -0.51 4.44 4.63 1wf9A4 PRO 26 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 1wf9A4 PRO 26 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1wf9A4 PRO 26 HG2 -0.06 0.07 0.07 -0.04 2.03 2.07 1wf9A4 PRO 26 HG3 -0.03 0.12 0.07 -0.04 2.03 2.15 1wf9A4 PRO 26 HD2 -0.26 0.11 0.22 -0.04 3.68 3.70 1wf9A4 PRO 26 HD3 -0.07 0.19 0.21 -0.04 3.65 3.94 1wf9A4 HIS 27 H 0.08 0.12 -0.13 -0.55 8.41 7.94 1wf9A4 HIS 27 HA -0.00 0.09 0.33 -0.75 4.63 4.30 1wf9A4 HIS 27 HB2 -0.00 0.04 0.04 -0.04 3.26 3.30 1wf9A4 HIS 27 HB3 -0.00 0.03 0.07 -0.04 3.20 3.26 1wf9A4 HIS 27 HD2 -0.01 -0.26 -0.44 -0.04 6.97 6.22 1wf9A4 HIS 27 HE1 -0.00 0.07 -0.09 -0.04 7.75 7.68 1wf9A4 ILE 28 H 0.23 0.05 -0.85 -0.55 8.25 7.13 1wf9A4 ILE 28 HA -0.05 0.16 0.72 -0.75 4.18 4.26 1wf9A4 ILE 28 HB -0.05 -0.03 0.11 -0.04 1.89 1.87 1wf9A4 ILE 28 HG12 0.05 -0.25 0.12 -0.04 1.49 1.37 1wf9A4 ILE 28 HG13 0.05 0.06 -0.01 -0.04 1.21 1.27 1wf9A4 ILE 28 HG23 -0.20 -0.01 -0.07 -0.04 0.93 0.61 1wf9A4 ILE 28 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.73 1wf9A4 THR 29 H -0.02 0.04 0.19 -0.55 8.28 7.95 1wf9A4 THR 29 HA 0.01 0.17 1.00 -0.75 4.39 4.82 1wf9A4 THR 29 HB 0.00 0.14 -0.12 -0.04 4.32 4.30 1wf9A4 THR 29 HG23 0.00 0.05 -0.23 -0.04 1.22 1.00 1wf9A4 VAL 30 H 0.01 0.91 0.29 -0.55 8.24 8.89 1wf9A4 VAL 30 HA -0.00 -0.01 0.43 -0.75 4.13 3.80 1wf9A4 VAL 30 HB 0.01 0.11 0.24 -0.04 2.12 2.44 1wf9A4 VAL 30 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 1wf9A4 VAL 30 HG23 0.01 0.00 -0.05 -0.04 0.95 0.88 1wf9A4 SER 31 H -0.00 0.53 0.03 -0.55 8.46 8.47 1wf9A4 SER 31 HA -0.01 0.08 0.41 -0.75 4.49 4.21 1wf9A4 SER 31 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1wf9A4 SER 31 HB3 -0.00 0.12 0.17 -0.04 3.93 4.17 1wf9A4 GLN 32 H -0.02 0.10 -0.25 -0.55 8.47 7.76 1wf9A4 GLN 32 HA -0.03 0.12 0.48 -0.75 4.36 4.17 1wf9A4 GLN 32 HB2 -0.03 0.01 0.14 -0.04 2.15 2.22 1wf9A4 GLN 32 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1wf9A4 GLN 32 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.35 1wf9A4 GLN 32 HG3 -0.03 -0.09 0.10 -0.04 2.39 2.33 1wf9A4 GLN 32 HE21 -0.06 -0.05 0.08 -0.04 6.97 6.89 1wf9A4 GLN 32 HE22 -0.10 0.05 -0.00 -0.04 7.69 7.60 1wf9A4 LEU 33 H -0.02 0.37 -0.24 -0.55 8.37 7.94 1wf9A4 LEU 33 HA -0.03 0.03 0.47 -0.75 4.35 4.07 1wf9A4 LEU 33 HB2 -0.01 0.09 0.06 -0.04 1.64 1.74 1wf9A4 LEU 33 HB3 -0.01 0.06 0.13 -0.04 1.64 1.77 1wf9A4 LEU 33 HG -0.02 -0.04 -0.05 -0.04 1.64 1.49 1wf9A4 LEU 33 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1wf9A4 LEU 33 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.63 1wf9A4 LYS 34 H -0.02 0.96 0.14 -0.55 8.42 8.94 1wf9A4 LYS 34 HA -0.04 -0.01 0.32 -0.75 4.32 3.83 1wf9A4 LYS 34 HB2 -0.02 0.09 0.14 -0.04 1.87 2.03 1wf9A4 LYS 34 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.66 1wf9A4 LYS 34 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.31 1wf9A4 LYS 34 HG3 -0.02 -0.08 0.02 -0.04 1.46 1.34 1wf9A4 LYS 34 HD2 -0.00 -0.06 -0.13 -0.04 1.69 1.45 1wf9A4 LYS 34 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1wf9A4 LYS 34 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 1wf9A4 LYS 34 HE3 0.00 -0.09 0.03 -0.04 2.99 2.90 1wf9A4 THR 35 H -0.03 0.50 -0.27 -0.55 8.28 7.93 1wf9A4 THR 35 HA -0.05 -0.00 0.37 -0.75 4.39 3.95 1wf9A4 THR 35 HB -0.03 0.06 0.19 -0.04 4.32 4.49 1wf9A4 THR 35 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.06 1wf9A4 LEU 36 H -0.04 0.40 -0.43 -0.55 8.37 7.75 1wf9A4 LEU 36 HA -0.04 0.04 0.50 -0.75 4.35 4.09 1wf9A4 LEU 36 HB2 -0.04 0.20 0.33 -0.04 1.64 2.10 1wf9A4 LEU 36 HB3 -0.04 -0.04 0.09 -0.04 1.64 1.61 1wf9A4 LEU 36 HG -0.04 0.07 0.12 -0.04 1.64 1.75 1wf9A4 LEU 36 HD13 -0.03 0.01 0.10 -0.04 0.93 0.96 1wf9A4 LEU 36 HD23 -0.03 -0.01 0.07 -0.04 0.89 0.87 1wf9A4 ILE 37 H -0.05 0.53 0.09 -0.55 8.25 8.27 1wf9A4 ILE 37 HA -0.07 -0.05 0.41 -0.75 4.18 3.72 1wf9A4 ILE 37 HB -0.06 0.09 0.05 -0.04 1.89 1.93 1wf9A4 ILE 37 HG12 -0.06 -0.00 -0.09 -0.04 1.49 1.30 1wf9A4 ILE 37 HG13 -0.06 -0.05 -0.02 -0.04 1.21 1.04 1wf9A4 ILE 37 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.64 1wf9A4 ILE 37 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 1wf9A4 GLN 38 H -0.07 0.68 -0.50 -0.55 8.47 8.03 1wf9A4 GLN 38 HA -0.11 -0.04 0.49 -0.75 4.36 3.95 1wf9A4 GLN 38 HB2 -0.09 -0.16 0.03 -0.04 2.15 1.89 1wf9A4 GLN 38 HB3 -0.07 -0.02 0.16 -0.04 2.02 2.06 1wf9A4 GLN 38 HG2 -0.09 -0.02 -0.05 -0.04 2.40 2.19 1wf9A4 GLN 38 HG3 -0.10 -0.35 0.10 -0.04 2.39 2.00 1wf9A4 GLN 38 HE21 -0.06 -0.14 0.02 -0.04 6.97 6.75 1wf9A4 GLN 38 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 1wf9A4 ASP 39 H -0.06 0.50 -0.16 -0.55 8.40 8.14 1wf9A4 ASP 39 HA -0.05 0.11 0.75 -0.75 4.63 4.69 1wf9A4 ASP 39 HB2 -0.04 0.17 0.24 -0.04 2.71 3.03 1wf9A4 ASP 39 HB3 -0.04 -0.03 0.11 -0.04 2.70 2.70 1wf9A4 GLN 40 H -0.06 0.87 0.25 -0.55 8.47 8.99 1wf9A4 GLN 40 HA -0.04 0.08 0.52 -0.75 4.36 4.16 1wf9A4 GLN 40 HB2 -0.05 -0.06 0.09 -0.04 2.15 2.09 1wf9A4 GLN 40 HB3 -0.05 0.02 0.01 -0.04 2.02 1.96 1wf9A4 GLN 40 HG2 -0.04 0.01 0.07 -0.04 2.40 2.40 1wf9A4 GLN 40 HG3 -0.04 0.03 0.05 -0.04 2.39 2.39 1wf9A4 GLN 40 HE21 -0.04 0.04 0.06 -0.04 6.97 6.99 1wf9A4 GLN 40 HE22 -0.04 0.09 0.18 -0.04 7.69 7.87 1wf9A4 LEU 41 H -0.08 0.39 0.13 -0.55 8.37 8.26 1wf9A4 LEU 41 HA -0.09 0.06 0.46 -0.75 4.35 4.03 1wf9A4 LEU 41 HB2 -0.16 0.15 -0.01 -0.04 1.64 1.58 1wf9A4 LEU 41 HB3 -0.20 -0.05 0.01 -0.04 1.64 1.36 1wf9A4 LEU 41 HG -0.09 -0.09 0.06 -0.04 1.64 1.48 1wf9A4 LEU 41 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.63 1wf9A4 LEU 41 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 1wf9A4 GLN 42 H -0.08 -0.03 -1.14 -0.55 8.47 6.66 1wf9A4 GLN 42 HA -0.07 0.27 0.22 -0.75 4.36 4.03 1wf9A4 GLN 42 HB2 -0.07 0.14 -0.24 -0.04 2.15 1.94 1wf9A4 GLN 42 HB3 -0.05 -0.19 0.03 -0.04 2.02 1.76 1wf9A4 GLN 42 HG2 -0.05 0.23 -0.23 -0.04 2.40 2.31 1wf9A4 GLN 42 HG3 -0.04 -0.13 -0.24 -0.04 2.39 1.93 1wf9A4 GLN 42 HE21 -0.03 -0.04 0.17 -0.04 6.97 7.03 1wf9A4 GLN 42 HE22 -0.03 -0.04 0.21 -0.04 7.69 7.79 1wf9A4 ILE 43 H -0.12 0.18 0.07 -0.55 8.25 7.83 1wf9A4 ILE 43 HA -0.13 0.24 0.89 -0.75 4.18 4.43 1wf9A4 ILE 43 HB -0.20 -0.11 -0.19 -0.04 1.89 1.35 1wf9A4 ILE 43 HG12 -0.37 0.10 -0.26 -0.04 1.49 0.92 1wf9A4 ILE 43 HG13 -0.26 0.07 -0.92 -0.04 1.21 0.06 1wf9A4 ILE 43 HG23 -0.15 0.02 -0.15 -0.04 0.93 0.61 1wf9A4 ILE 43 HD13 -0.84 -0.04 -0.20 -0.04 0.88 -0.23 1wf9A4 PRO 44 HA -0.26 0.11 0.58 -0.51 4.44 4.36 1wf9A4 PRO 44 HB2 -1.90 -0.10 0.01 -0.04 2.28 0.25 1wf9A4 PRO 44 HB3 -0.47 0.09 0.07 -0.04 2.02 1.66 1wf9A4 PRO 44 HG2 -0.08 0.03 0.08 -0.04 2.03 2.02 1wf9A4 PRO 44 HG3 -0.03 0.11 0.05 -0.04 2.03 2.12 1wf9A4 PRO 44 HD2 -0.07 0.12 0.17 -0.04 3.68 3.86 1wf9A4 PRO 44 HD3 -0.08 0.27 0.17 -0.04 3.65 3.98 1wf9A4 ILE 45 H -0.18 0.22 0.19 -0.55 8.25 7.93 1wf9A4 ILE 45 HA -0.08 0.08 0.35 -0.75 4.18 3.77 1wf9A4 ILE 45 HB -0.05 -0.01 0.07 -0.04 1.89 1.86 1wf9A4 ILE 45 HG12 -0.07 0.06 -0.14 -0.04 1.49 1.30 1wf9A4 ILE 45 HG13 -0.08 0.02 0.08 -0.04 1.21 1.19 1wf9A4 ILE 45 HG23 -0.02 0.01 -0.03 -0.04 0.93 0.85 1wf9A4 ILE 45 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1wf9A4 HIS 46 H -0.27 0.00 -0.34 -0.55 8.41 7.26 1wf9A4 HIS 46 HA -0.00 0.10 0.36 -0.75 4.63 4.34 1wf9A4 HIS 46 HB2 0.00 0.03 0.09 -0.04 3.26 3.35 1wf9A4 HIS 46 HB3 -0.00 -0.05 0.06 -0.04 3.20 3.16 1wf9A4 HIS 46 HD2 -0.00 -0.01 -0.00 -0.04 6.97 6.90 1wf9A4 HIS 46 HE1 0.01 0.07 -0.04 -0.04 7.75 7.74 1wf9A4 ASN 47 H -0.10 0.53 -0.61 -0.55 8.53 7.81 1wf9A4 ASN 47 HA 0.09 0.16 0.98 -0.75 4.76 5.24 1wf9A4 ASN 47 HB2 -0.01 0.08 0.16 -0.04 2.88 3.07 1wf9A4 ASN 47 HB3 0.09 -0.15 0.05 -0.04 2.79 2.74 1wf9A4 ASN 47 HD21 0.13 0.09 0.06 -0.04 7.03 7.27 1wf9A4 ASN 47 HD22 0.19 -0.05 0.00 -0.04 7.74 7.84 1wf9A4 GLN 48 H -0.07 0.56 0.14 -0.55 8.47 8.55 1wf9A4 GLN 48 HA -0.01 -0.04 0.24 -0.75 4.36 3.80 1wf9A4 GLN 48 HB2 -0.06 -0.04 0.01 -0.04 2.15 2.02 1wf9A4 GLN 48 HB3 -0.05 -0.09 -0.11 -0.04 2.02 1.72 1wf9A4 GLN 48 HG2 -0.12 -0.00 -0.24 -0.04 2.40 2.00 1wf9A4 GLN 48 HG3 -0.11 0.03 -0.76 -0.04 2.39 1.51 1wf9A4 GLN 48 HE21 -0.07 -0.08 -0.11 -0.04 6.97 6.67 1wf9A4 GLN 48 HE22 -0.07 0.37 0.07 -0.04 7.69 8.02 1wf9A4 THR 49 H -0.03 -0.10 0.20 -0.55 8.28 7.80 1wf9A4 THR 49 HA -0.03 0.13 0.92 -0.75 4.39 4.66 1wf9A4 THR 49 HB -0.23 -0.23 0.30 -0.04 4.32 4.12 1wf9A4 THR 49 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.14 1wf9A4 LEU 50 H 0.01 0.24 0.10 -0.55 8.37 8.17 1wf9A4 LEU 50 HA 0.00 0.26 0.92 -0.75 4.35 4.78 1wf9A4 LEU 50 HB2 0.01 0.13 0.12 -0.04 1.64 1.86 1wf9A4 LEU 50 HB3 0.01 -0.07 -0.00 -0.04 1.64 1.54 1wf9A4 LEU 50 HG -0.01 -0.05 -0.06 -0.04 1.64 1.47 1wf9A4 LEU 50 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 1wf9A4 LEU 50 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.67 1wf9A4 SER 51 H 0.03 0.40 0.39 -0.55 8.46 8.74 1wf9A4 SER 51 HA 0.08 -0.02 0.56 -0.75 4.49 4.36 1wf9A4 SER 51 HB2 -0.13 0.23 -0.23 -0.04 3.95 3.78 1wf9A4 SER 51 HB3 -0.26 0.06 0.00 -0.04 3.93 3.69 1wf9A4 THR 52 H 0.13 0.15 0.11 -0.55 8.28 8.12 1wf9A4 THR 52 HA 0.17 0.24 0.93 -0.75 4.39 4.98 1wf9A4 THR 52 HB 0.09 0.08 0.21 -0.04 4.32 4.66 1wf9A4 THR 52 HG23 0.06 -0.00 -0.16 -0.04 1.22 1.08 1wf9A4 ASN 53 H 0.10 0.21 -0.22 -0.55 8.53 8.07 1wf9A4 ASN 53 HA 0.06 0.28 0.91 -0.75 4.76 5.25 1wf9A4 ASN 53 HB2 0.29 -0.02 -0.03 -0.04 2.88 3.08 1wf9A4 ASN 53 HB3 0.18 -0.17 -0.07 -0.04 2.79 2.69 1wf9A4 ASN 53 HD21 0.04 -0.18 0.07 -0.04 7.03 6.91 1wf9A4 ASN 53 HD22 0.05 0.09 0.03 -0.04 7.74 7.87 1wf9A4 ARG 54 H -0.27 0.26 0.11 -0.55 8.46 8.00 1wf9A4 ARG 54 HA -2.51 0.17 0.43 -0.75 4.34 1.68 1wf9A4 ARG 54 HB2 -0.20 0.07 0.06 -0.04 1.90 1.79 1wf9A4 ARG 54 HB3 -0.12 0.05 0.07 -0.04 1.80 1.76 1wf9A4 ARG 54 HG2 -0.04 0.05 -0.02 -0.04 1.67 1.62 1wf9A4 ARG 54 HG3 -0.13 -0.10 -0.12 -0.04 1.67 1.27 1wf9A4 ARG 54 HD2 -0.09 -0.01 -0.23 -0.04 3.22 2.84 1wf9A4 ARG 54 HD3 -0.02 0.05 -0.09 -0.04 3.22 3.12 1wf9A4 ASN 55 H -0.12 0.05 -0.31 -0.55 8.53 7.60 1wf9A4 ASN 55 HA -0.03 0.14 0.30 -0.75 4.76 4.42 1wf9A4 ASN 55 HB2 0.34 0.00 -0.09 -0.04 2.88 3.08 1wf9A4 ASN 55 HB3 0.14 0.06 0.00 -0.04 2.79 2.95 1wf9A4 ASN 55 HD21 0.04 0.03 -0.04 -0.04 7.03 7.02 1wf9A4 ASN 55 HD22 0.01 0.04 -0.01 -0.04 7.74 7.73 1wf9A4 LEU 56 H -0.41 0.26 -0.79 -0.55 8.37 6.88 1wf9A4 LEU 56 HA -0.73 0.05 0.30 -0.75 4.35 3.22 1wf9A4 LEU 56 HB2 -0.78 -0.00 0.05 -0.04 1.64 0.86 1wf9A4 LEU 56 HB3 -0.26 0.02 -0.02 -0.04 1.64 1.33 1wf9A4 LEU 56 HG -0.06 0.04 -0.23 -0.04 1.64 1.34 1wf9A4 LEU 56 HD13 -0.84 -0.03 -0.09 -0.04 0.93 -0.06 1wf9A4 LEU 56 HD23 -0.06 0.03 -0.39 -0.04 0.89 0.43 1wf9A4 LEU 57 H -0.16 0.26 -0.19 -0.55 8.37 7.74 1wf9A4 LEU 57 HA 0.05 0.11 0.40 -0.75 4.35 4.16 1wf9A4 LEU 57 HB2 -0.02 0.08 0.01 -0.04 1.64 1.68 1wf9A4 LEU 57 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1wf9A4 LEU 57 HG 0.08 -0.10 -0.07 -0.04 1.64 1.52 1wf9A4 LEU 57 HD13 0.11 0.03 -0.07 -0.04 0.93 0.96 1wf9A4 LEU 57 HD23 0.13 0.00 -0.39 -0.04 0.89 0.59 1wf9A4 LEU 58 H -0.03 0.11 -1.08 -0.55 8.37 6.82 1wf9A4 LEU 58 HA -0.02 0.09 0.55 -0.75 4.35 4.21 1wf9A4 LEU 58 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.57 1wf9A4 LEU 58 HB3 -0.01 -0.14 0.08 -0.04 1.64 1.53 1wf9A4 LEU 58 HG 0.04 0.21 -0.11 -0.04 1.64 1.74 1wf9A4 LEU 58 HD13 -0.04 -0.04 -0.17 -0.04 0.93 0.64 1wf9A4 LEU 58 HD23 -0.00 -0.06 -0.01 -0.04 0.89 0.78 1wf9A4 ALA 59 H -0.03 0.38 -0.16 -0.55 8.40 8.05 1wf9A4 ALA 59 HA -0.23 -0.13 0.49 -0.75 4.34 3.72 1wf9A4 ALA 59 HB3 -0.52 0.05 -0.04 -0.04 1.41 0.87 1wf9A4 LYS 60 H -0.23 -0.08 0.27 -0.55 8.42 7.83 1wf9A4 LYS 60 HA -0.08 0.28 0.89 -0.75 4.32 4.66 1wf9A4 LYS 60 HB2 -0.07 -0.05 0.12 -0.04 1.87 1.83 1wf9A4 LYS 60 HB3 -0.04 -0.05 0.03 -0.04 1.79 1.70 1wf9A4 LYS 60 HG2 -0.05 0.16 -0.34 -0.04 1.46 1.18 1wf9A4 LYS 60 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.33 1wf9A4 LYS 60 HD2 -0.01 -0.07 0.02 -0.04 1.69 1.59 1wf9A4 LYS 60 HD3 0.01 -0.01 0.09 -0.04 1.68 1.73 1wf9A4 LYS 60 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 1wf9A4 LYS 60 HE3 -0.01 0.10 -0.04 -0.04 2.99 3.00 1wf9A4 SER 61 H -0.20 -0.11 0.18 -0.55 8.46 7.78 1wf9A4 SER 61 HA -0.01 0.28 0.71 -0.75 4.49 4.73 1wf9A4 SER 61 HB2 -0.08 -0.01 0.16 -0.04 3.95 3.97 1wf9A4 SER 61 HB3 -0.04 -0.22 0.09 -0.04 3.93 3.72 1wf9A4 PRO 62 HA 0.35 0.23 0.50 -0.51 4.44 5.00 1wf9A4 PRO 62 HB2 0.09 0.06 -0.02 -0.04 2.28 2.37 1wf9A4 PRO 62 HB3 0.12 0.11 0.08 -0.04 2.02 2.29 1wf9A4 PRO 62 HG2 0.04 0.03 0.10 -0.04 2.03 2.15 1wf9A4 PRO 62 HG3 0.05 0.10 0.09 -0.04 2.03 2.24 1wf9A4 PRO 62 HD2 0.02 0.02 0.25 -0.04 3.68 3.92 1wf9A4 PRO 62 HD3 0.04 0.23 0.25 -0.04 3.65 4.14 1wf9A4 SER 63 H 0.03 0.14 -0.02 -0.55 8.46 8.06 1wf9A4 SER 63 HA 0.04 0.19 0.44 -0.75 4.49 4.41 1wf9A4 SER 63 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.88 1wf9A4 SER 63 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 1wf9A4 ASP 64 H -0.06 0.00 -0.48 -0.55 8.40 7.31 1wf9A4 ASP 64 HA -0.11 0.11 0.33 -0.75 4.63 4.21 1wf9A4 ASP 64 HB2 -0.22 -0.12 0.09 -0.04 2.71 2.42 1wf9A4 ASP 64 HB3 -0.34 0.11 -0.07 -0.04 2.70 2.36 1wf9A4 PHE 65 H -0.00 0.32 -0.34 -0.55 8.34 7.77 1wf9A4 PHE 65 HA 0.41 0.02 0.36 -0.75 4.62 4.67 1wf9A4 PHE 65 HB2 0.08 0.16 0.04 -0.04 3.15 3.40 1wf9A4 PHE 65 HB3 0.13 0.04 -0.01 -0.04 3.06 3.18 1wf9A4 PHE 65 HD2 0.08 -0.10 -0.04 -0.04 7.28 7.18 1wf9A4 PHE 65 HE2 -0.02 0.03 -0.16 -0.04 7.38 7.20 1wf9A4 PHE 65 HZ -0.04 0.05 -0.03 -0.04 7.32 7.26 1wf9A4 LEU 66 H 0.12 0.16 -0.89 -0.55 8.37 7.21 1wf9A4 LEU 66 HA 0.12 0.11 0.38 -0.75 4.35 4.21 1wf9A4 LEU 66 HB2 0.03 0.23 0.09 -0.04 1.64 1.95 1wf9A4 LEU 66 HB3 0.04 -0.07 0.09 -0.04 1.64 1.66 1wf9A4 LEU 66 HG 0.11 0.28 0.06 -0.04 1.64 2.05 1wf9A4 LEU 66 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.85 1wf9A4 LEU 66 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.88 1wf9A4 ALA 67 H -0.07 0.41 -0.67 -0.55 8.40 7.52 1wf9A4 ALA 67 HA -0.14 0.06 0.48 -0.75 4.34 3.99 1wf9A4 ALA 67 HB3 -0.51 -0.01 0.07 -0.04 1.41 0.92 1wf9A4 PHE 68 H 0.04 0.35 -0.27 -0.55 8.34 7.90 1wf9A4 PHE 68 HA 0.04 0.04 0.69 -0.75 4.62 4.63 1wf9A4 PHE 68 HB2 0.10 0.23 0.23 -0.04 3.15 3.66 1wf9A4 PHE 68 HB3 0.07 -0.17 0.13 -0.04 3.06 3.04 1wf9A4 PHE 68 HD2 0.10 0.05 0.03 -0.04 7.28 7.42 1wf9A4 PHE 68 HE2 -0.03 -0.05 -0.16 -0.04 7.38 7.09 1wf9A4 PHE 68 HZ -0.06 0.06 -0.79 -0.04 7.32 6.49 1wf9A4 THR 69 H 0.07 0.30 0.03 -0.55 8.28 8.13 1wf9A4 THR 69 HA 0.09 0.19 0.83 -0.75 4.39 4.75 1wf9A4 THR 69 HB 0.04 -0.05 0.13 -0.04 4.32 4.40 1wf9A4 THR 69 HG23 0.03 -0.02 -0.31 -0.04 1.22 0.88 1wf9A4 ASP 70 H 0.12 0.14 -0.29 -0.55 8.40 7.83 1wf9A4 ASP 70 HA 0.06 0.24 0.78 -0.75 4.63 4.95 1wf9A4 ASP 70 HB2 0.09 -0.04 0.02 -0.04 2.71 2.74 1wf9A4 ASP 70 HB3 0.07 0.07 0.03 -0.04 2.70 2.82 1wf9A4 MET 71 H 0.08 0.21 -0.04 -0.55 8.47 8.17 1wf9A4 MET 71 HA 0.04 0.23 0.86 -0.75 4.52 4.89 1wf9A4 MET 71 HB2 0.04 0.11 -0.15 -0.04 2.15 2.12 1wf9A4 MET 71 HB3 0.02 -0.01 0.10 -0.04 2.03 2.11 1wf9A4 MET 71 HG2 0.03 0.04 -0.15 -0.04 2.63 2.51 1wf9A4 MET 71 HG3 0.05 -0.09 -0.35 -0.04 2.56 2.12 1wf9A4 MET 71 HE3 0.01 0.00 -0.06 -0.04 2.10 2.00 1wf9A4 ALA 72 H 0.05 0.10 -0.50 -0.55 8.40 7.50 1wf9A4 ALA 72 HA 0.04 0.21 0.59 -0.75 4.34 4.43 1wf9A4 ALA 72 HB3 0.05 0.04 0.02 -0.04 1.41 1.49 1wf9A4 ASP 73 H 0.03 0.07 -0.16 -0.55 8.40 7.79 1wf9A4 ASP 73 HA 0.02 0.20 0.53 -0.75 4.63 4.63 1wf9A4 ASP 73 HB2 0.02 0.10 0.05 -0.04 2.71 2.84 1wf9A4 ASP 73 HB3 0.02 0.02 0.11 -0.04 2.70 2.81 1wf9A4 PRO 74 HA 0.01 0.06 0.46 -0.51 4.44 4.46 1wf9A4 PRO 74 HB2 0.00 -0.01 0.03 -0.04 2.28 2.27 1wf9A4 PRO 74 HB3 0.00 0.10 0.08 -0.04 2.02 2.15 1wf9A4 PRO 74 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1wf9A4 PRO 74 HG3 0.01 0.13 0.09 -0.04 2.03 2.22 1wf9A4 PRO 74 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 1wf9A4 PRO 74 HD3 0.02 0.44 0.36 -0.04 3.65 4.43 1wf9A4 ASN 75 H 0.01 0.17 -0.18 -0.55 8.53 7.99 1wf9A4 ASN 75 HA 0.00 0.15 0.67 -0.75 4.76 4.83 1wf9A4 ASN 75 HB2 0.01 0.02 0.00 -0.04 2.88 2.87 1wf9A4 ASN 75 HB3 0.01 0.04 0.14 -0.04 2.79 2.94 1wf9A4 ASN 75 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1wf9A4 ASN 75 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 1wf9A4 LEU 76 H 0.01 0.20 -0.68 -0.55 8.37 7.36 1wf9A4 LEU 76 HA 0.01 0.15 0.74 -0.75 4.35 4.50 1wf9A4 LEU 76 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 1wf9A4 LEU 76 HB3 0.02 0.28 0.12 -0.04 1.64 2.02 1wf9A4 LEU 76 HG 0.02 0.08 -0.01 -0.04 1.64 1.69 1wf9A4 LEU 76 HD13 0.02 0.01 0.08 -0.04 0.93 1.00 1wf9A4 LEU 76 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1wf9A4 ARG 77 H 0.02 0.17 0.21 -0.55 8.46 8.30 1wf9A4 ARG 77 HA 0.02 0.20 0.91 -0.75 4.34 4.71 1wf9A4 ARG 77 HB2 0.02 -0.04 0.14 -0.04 1.90 1.99 1wf9A4 ARG 77 HB3 0.03 -0.01 0.18 -0.04 1.80 1.95 1wf9A4 ARG 77 HG2 0.03 0.07 -0.01 -0.04 1.67 1.71 1wf9A4 ARG 77 HG3 0.02 0.04 -0.15 -0.04 1.67 1.54 1wf9A4 ARG 77 HD2 0.01 0.15 -0.06 -0.04 3.22 3.28 1wf9A4 ARG 77 HD3 0.02 -0.10 0.12 -0.04 3.22 3.22 1wf9A4 ILE 78 H 0.02 0.47 0.27 -0.55 8.25 8.46 1wf9A4 ILE 78 HA 0.02 0.13 0.48 -0.75 4.18 4.05 1wf9A4 ILE 78 HB 0.01 -0.04 0.06 -0.04 1.89 1.89 1wf9A4 ILE 78 HG12 0.03 0.20 0.10 -0.04 1.49 1.78 1wf9A4 ILE 78 HG13 0.03 -0.05 0.01 -0.04 1.21 1.15 1wf9A4 ILE 78 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1wf9A4 ILE 78 HD13 0.02 0.04 -0.25 -0.04 0.88 0.65 1wf9A4 SER 79 H 0.02 0.17 -0.22 -0.55 8.46 7.89 1wf9A4 SER 79 HA 0.01 0.08 0.42 -0.75 4.49 4.24 1wf9A4 SER 79 HB2 0.02 -0.00 0.10 -0.04 3.95 4.02 1wf9A4 SER 79 HB3 0.02 0.03 -0.00 -0.04 3.93 3.93 1wf9A4 SER 80 H 0.02 0.29 -0.56 -0.55 8.46 7.66 1wf9A4 SER 80 HA 0.02 0.09 0.38 -0.75 4.49 4.22 1wf9A4 SER 80 HB2 0.02 -0.07 0.12 -0.04 3.95 3.97 1wf9A4 SER 80 HB3 0.02 0.12 0.11 -0.04 3.93 4.14 1wf9A4 LEU 81 H 0.02 0.19 -0.22 -0.55 8.37 7.81 1wf9A4 LEU 81 HA 0.02 0.17 0.70 -0.75 4.35 4.49 1wf9A4 LEU 81 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.58 1wf9A4 LEU 81 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 1wf9A4 LEU 81 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 1wf9A4 LEU 81 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.81 1wf9A4 LEU 81 HD23 0.03 0.03 -0.17 -0.04 0.89 0.73 1wf9A4 ASN 82 H 0.02 0.18 -0.09 -0.55 8.53 8.09 1wf9A4 ASN 82 HA 0.01 -0.00 0.28 -0.75 4.76 4.30 1wf9A4 ASN 82 HB2 0.01 0.05 -0.42 -0.04 2.88 2.48 1wf9A4 ASN 82 HB3 0.01 0.07 0.41 -0.04 2.79 3.24 1wf9A4 ASN 82 HD21 0.01 0.02 0.06 -0.04 7.03 7.08 1wf9A4 ASN 82 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1wf9A4 LEU 83 H 0.01 0.16 0.01 -0.55 8.37 8.00 1wf9A4 LEU 83 HA 0.01 0.10 0.46 -0.75 4.35 4.16 1wf9A4 LEU 83 HB2 0.01 -0.07 0.00 -0.04 1.64 1.53 1wf9A4 LEU 83 HB3 -0.00 0.02 -0.07 -0.04 1.64 1.54 1wf9A4 LEU 83 HG -0.00 0.03 -0.08 -0.04 1.64 1.55 1wf9A4 LEU 83 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.63 1wf9A4 LEU 83 HD23 0.01 0.04 0.04 -0.04 0.89 0.94 1wf9A4 ALA 84 H 0.01 0.16 0.22 -0.55 8.40 8.24 1wf9A4 ALA 84 HA 0.02 0.16 0.72 -0.75 4.34 4.50 1wf9A4 ALA 84 HB3 0.02 0.04 -0.06 -0.04 1.41 1.38 1wf9A4 HIS 85 H 0.12 0.17 0.09 -0.55 8.41 8.24 1wf9A4 HIS 85 HA -0.01 0.14 0.46 -0.75 4.63 4.46 1wf9A4 HIS 85 HB2 -0.01 -0.02 0.20 -0.04 3.26 3.38 1wf9A4 HIS 85 HB3 -0.01 0.03 0.25 -0.04 3.20 3.42 1wf9A4 HIS 85 HD2 -0.01 0.11 -0.33 -0.04 6.97 6.69 1wf9A4 HIS 85 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 1wf9A4 GLY 86 H 0.06 0.23 0.51 -0.55 8.43 8.69 1wf9A4 GLY 86 HA2 0.09 -0.01 0.40 -0.51 4.01 3.98 1wf9A4 GLY 86 HA3 0.06 0.14 0.79 -0.51 4.01 4.49 1wf9A4 SER 87 H 0.02 0.68 0.26 -0.55 8.46 8.88 1wf9A4 SER 87 HA 0.00 0.06 0.37 -0.75 4.49 4.17 1wf9A4 SER 87 HB2 -0.01 0.00 0.15 -0.04 3.95 4.05 1wf9A4 SER 87 HB3 -0.01 0.07 0.14 -0.04 3.93 4.09 1wf9A4 MET 88 H -0.03 0.14 0.23 -0.55 8.47 8.26 1wf9A4 MET 88 HA -0.11 0.41 1.11 -0.75 4.52 5.18 1wf9A4 MET 88 HB2 -0.06 0.05 0.00 -0.04 2.15 2.10 1wf9A4 MET 88 HB3 -0.06 -0.06 0.08 -0.04 2.03 1.95 1wf9A4 MET 88 HG2 -0.23 -0.09 -0.10 -0.04 2.63 2.16 1wf9A4 MET 88 HG3 -0.44 0.05 0.00 -0.04 2.56 2.13 1wf9A4 MET 88 HE3 -0.26 0.05 -0.07 -0.04 2.10 1.78 1wf9A4 VAL 89 H -0.26 0.56 0.36 -0.55 8.24 8.35 1wf9A4 VAL 89 HA -0.10 0.15 0.75 -0.75 4.13 4.17 1wf9A4 VAL 89 HB -0.05 0.03 -0.26 -0.04 2.12 1.80 1wf9A4 VAL 89 HG13 -0.08 0.03 -0.31 -0.04 0.97 0.57 1wf9A4 VAL 89 HG23 -0.01 0.06 0.05 -0.04 0.95 1.01 1wf9A4 TYR 90 H 0.08 0.54 0.36 -0.55 8.29 8.71 1wf9A4 TYR 90 HA -0.02 0.13 1.23 -0.75 4.56 5.14 1wf9A4 TYR 90 HB2 -0.12 -0.09 0.11 -0.04 3.06 2.93 1wf9A4 TYR 90 HB3 -0.08 0.06 0.04 -0.04 2.98 2.95 1wf9A4 TYR 90 HD2 -0.02 0.01 -0.21 -0.04 7.15 6.89 1wf9A4 TYR 90 HE2 0.00 0.04 -0.22 -0.04 6.85 6.63 1wf9A4 LEU 91 H 0.08 0.74 0.31 -0.55 8.37 8.95 1wf9A4 LEU 91 HA 0.02 0.39 1.04 -0.75 4.35 5.05 1wf9A4 LEU 91 HB2 -0.00 -0.06 -0.11 -0.04 1.64 1.44 1wf9A4 LEU 91 HB3 0.05 -0.03 -0.07 -0.04 1.64 1.55 1wf9A4 LEU 91 HG 0.18 0.04 -0.34 -0.04 1.64 1.48 1wf9A4 LEU 91 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.73 1wf9A4 LEU 91 HD23 -0.11 -0.00 -0.17 -0.04 0.89 0.56 1wf9A4 ALA 92 H 0.01 0.22 0.31 -0.55 8.40 8.39 1wf9A4 ALA 92 HA -0.01 0.05 0.82 -0.75 4.34 4.44 1wf9A4 ALA 92 HB3 -0.23 0.04 -0.05 -0.04 1.41 1.12 1wf9A4 TYR 93 H -0.39 0.21 0.15 -0.55 8.29 7.71 1wf9A4 TYR 93 HA -0.20 0.49 0.67 -0.75 4.56 4.77 1wf9A4 TYR 93 HB2 -0.06 0.11 -0.12 -0.04 3.06 2.95 1wf9A4 TYR 93 HB3 -0.09 -0.10 -0.35 -0.04 2.98 2.40 1wf9A4 TYR 93 HD2 -0.04 0.10 -0.31 -0.04 7.15 6.85 1wf9A4 TYR 93 HE2 -0.01 -0.07 -0.11 -0.04 6.85 6.63 1wf9A4 GLU 94 H 0.06 0.14 0.13 -0.55 8.60 8.38 1wf9A4 GLU 94 HA -0.05 0.14 0.94 -0.75 4.29 4.56 1wf9A4 GLU 94 HB2 0.03 -0.03 0.08 -0.04 2.09 2.12 1wf9A4 GLU 94 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 1wf9A4 GLU 94 HG2 0.09 -0.01 0.10 -0.04 2.34 2.47 1wf9A4 GLU 94 HG3 0.06 0.00 -0.29 -0.04 2.34 2.06 1wf9A4 GLY 95 H -0.01 0.05 0.15 -0.55 8.43 8.07 1wf9A4 GLY 95 HA2 0.03 -0.06 0.37 -0.51 4.01 3.84 1wf9A4 GLY 95 HA3 0.06 0.07 0.42 -0.51 4.01 4.05 1wf9A4 GLU 96 H 0.07 -0.00 0.14 -0.55 8.60 8.25 1wf9A4 GLU 96 HA 0.18 0.05 0.39 -0.75 4.29 4.16 1wf9A4 GLU 96 HB2 0.05 -0.03 0.15 -0.04 2.09 2.22 1wf9A4 GLU 96 HB3 0.05 0.02 0.17 -0.04 1.99 2.20 1wf9A4 GLU 96 HG2 0.08 0.02 0.03 -0.04 2.34 2.43 1wf9A4 GLU 96 HG3 0.05 -0.04 0.05 -0.04 2.34 2.36 1wf9A4 ARG 97 H 0.05 -0.01 0.12 -0.55 8.46 8.07 1wf9A4 ARG 97 HA -0.03 0.19 0.67 -0.75 4.34 4.41 1wf9A4 ARG 97 HB2 -0.03 -0.04 0.12 -0.04 1.90 1.90 1wf9A4 ARG 97 HB3 -0.09 0.26 0.28 -0.04 1.80 2.21 1wf9A4 ARG 97 HG2 -0.25 -0.02 -0.10 -0.04 1.67 1.26 1wf9A4 ARG 97 HG3 -0.01 -0.17 0.04 -0.04 1.67 1.49 1wf9A4 ARG 97 HD2 -0.09 0.14 0.08 -0.04 3.22 3.31 1wf9A4 ARG 97 HD3 -0.21 -0.03 0.02 -0.04 3.22 2.96 1wf9A4 THR 98 H -0.04 0.53 0.30 -0.55 8.28 8.51 1wf9A4 THR 98 HA -0.00 0.13 0.89 -0.75 4.39 4.65 1wf9A4 THR 98 HB -0.01 -0.11 0.15 -0.04 4.32 4.30 1wf9A4 THR 98 HG23 -0.01 -0.03 -0.15 -0.04 1.22 0.99 1wf9A4 ILE 99 H -0.01 0.08 0.14 -0.55 8.25 7.92 1wf9A4 ILE 99 HA -0.01 0.10 0.72 -0.75 4.18 4.24 1wf9A4 ILE 99 HB -0.01 -0.02 0.12 -0.04 1.89 1.94 1wf9A4 ILE 99 HG12 -0.00 -0.00 0.02 -0.04 1.49 1.47 1wf9A4 ILE 99 HG13 -0.00 -0.00 -0.12 -0.04 1.21 1.05 1wf9A4 ILE 99 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.90 1wf9A4 ILE 99 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1wf9A4 ARG 100 H -0.01 0.06 0.18 -0.55 8.46 8.12 1wf9A4 ARG 100 HA -0.02 0.15 0.40 -0.75 4.34 4.11 1wf9A4 ARG 100 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.91 1wf9A4 ARG 100 HB3 -0.02 -0.00 -0.01 -0.04 1.80 1.73 1wf9A4 ARG 100 HG2 -0.02 0.03 0.06 -0.04 1.67 1.70 1wf9A4 ARG 100 HG3 -0.03 0.09 0.05 -0.04 1.67 1.75 1wf9A4 ARG 100 HD2 -0.01 -0.06 0.05 -0.04 3.22 3.16 1wf9A4 ARG 100 HD3 -0.02 0.00 0.04 -0.04 3.22 3.20 1wf9A4 GLY 101 H -0.02 0.32 0.25 -0.55 8.43 8.43 1wf9A4 GLY 101 HA2 -0.01 0.06 0.62 -0.51 4.01 4.17 1wf9A4 GLY 101 HA3 -0.02 0.05 0.29 -0.51 4.01 3.82 1wf9A4 SER 102 H -0.01 0.29 0.19 -0.55 8.46 8.38 1wf9A4 SER 102 HA -0.02 0.14 0.69 -0.75 4.49 4.55 1wf9A4 SER 102 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 1wf9A4 SER 102 HB3 -0.02 0.09 -0.16 -0.04 3.93 3.80 1wf9A4 GLY 103 H -0.01 0.20 0.06 -0.55 8.43 8.12 1wf9A4 GLY 103 HA2 -0.01 0.19 0.87 -0.51 4.01 4.55 1wf9A4 GLY 103 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 1wf9A4 PRO 104 HA -0.01 0.10 0.52 -0.51 4.44 4.54 1wf9A4 PRO 104 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 1wf9A4 PRO 104 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1wf9A4 PRO 104 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 1wf9A4 PRO 104 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 1wf9A4 PRO 104 HD2 -0.01 0.11 0.16 -0.04 3.68 3.91 1wf9A4 PRO 104 HD3 -0.01 0.15 -0.04 -0.04 3.65 3.71 1wf9A4 SER 105 H -0.01 0.24 0.21 -0.55 8.46 8.36 1wf9A4 SER 105 HA -0.01 0.15 0.62 -0.75 4.49 4.50 1wf9A4 SER 105 HB2 -0.01 -0.02 -0.07 -0.04 3.95 3.81 1wf9A4 SER 105 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 1wf9A4 SER 106 H -0.01 0.16 0.16 -0.55 8.46 8.23 1wf9A4 SER 106 HA -0.00 0.19 0.88 -0.75 4.49 4.80 1wf9A4 SER 106 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 1wf9A4 SER 106 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 1wf9A4 GLY 107 H -0.00 0.19 0.07 -0.55 8.43 8.15 1wf9A4 GLY 107 HA2 -0.00 0.25 0.71 -0.51 4.01 4.46 1wf9A4 GLY 107 HA3 -0.00 0.07 0.15 -0.51 4.01 3.71