============================================================================= 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. PHE 10 1.000 8.073 -3.683 -13.755 -99.200 -91.000 TYR 12 0.840 6.488 -8.047 -6.808 -99.200 -91.000 PHE 13 1.000 9.198 0.180 -3.736 -99.200 -91.000 PHE 24 1.000 -0.657 7.028 6.036 -99.200 -91.000 PHE 26 1.000 -1.408 6.555 0.008 -99.200 -91.000 TYR 34 0.840 -13.027 1.669 -10.398 -99.200 -91.000 TYR 39 0.840 -2.884 0.095 -11.535 -99.200 -91.000 HIS 74 0.900 -10.027 3.959 -5.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfvA4 GLY 1 HA2 0.00 -0.11 0.20 -0.51 4.01 3.59 1wfvA4 GLY 1 HA3 0.00 0.00 0.09 -0.51 4.01 3.60 1wfvA4 SER 2 H 0.00 0.06 0.06 -0.55 8.46 8.03 1wfvA4 SER 2 HA 0.00 0.06 0.50 -0.75 4.49 4.30 1wfvA4 SER 2 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 1wfvA4 SER 2 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 1wfvA4 SER 3 H 0.00 0.10 0.16 -0.55 8.46 8.17 1wfvA4 SER 3 HA 0.00 0.01 0.32 -0.75 4.49 4.06 1wfvA4 SER 3 HB2 0.00 -0.08 -0.23 -0.04 3.95 3.60 1wfvA4 SER 3 HB3 0.00 0.14 0.23 -0.04 3.93 4.26 1wfvA4 GLY 4 H 0.00 0.07 -0.04 -0.55 8.43 7.91 1wfvA4 GLY 4 HA2 -0.00 0.15 0.76 -0.51 4.01 4.41 1wfvA4 GLY 4 HA3 0.00 0.10 0.20 -0.51 4.01 3.80 1wfvA4 SER 5 H -0.00 0.25 0.10 -0.55 8.46 8.27 1wfvA4 SER 5 HA -0.00 0.14 0.77 -0.75 4.49 4.65 1wfvA4 SER 5 HB2 -0.00 0.07 -0.15 -0.04 3.95 3.83 1wfvA4 SER 5 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 1wfvA4 SER 6 H 0.00 0.24 -0.05 -0.55 8.46 8.10 1wfvA4 SER 6 HA -0.00 0.16 0.95 -0.75 4.49 4.84 1wfvA4 SER 6 HB2 0.00 0.01 -0.09 -0.04 3.95 3.83 1wfvA4 SER 6 HB3 0.00 0.03 0.15 -0.04 3.93 4.08 1wfvA4 GLY 7 H -0.00 0.17 -0.04 -0.55 8.43 8.01 1wfvA4 GLY 7 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 1wfvA4 GLY 7 HA3 0.01 0.07 0.38 -0.51 4.01 3.97 1wfvA4 GLN 8 H -0.02 0.12 -0.01 -0.55 8.47 8.01 1wfvA4 GLN 8 HA -0.01 0.23 0.95 -0.75 4.36 4.77 1wfvA4 GLN 8 HB2 -0.04 0.06 -0.04 -0.04 2.15 2.10 1wfvA4 GLN 8 HB3 -0.01 0.03 -0.10 -0.04 2.02 1.90 1wfvA4 GLN 8 HG2 -0.02 -0.11 -0.08 -0.04 2.40 2.15 1wfvA4 GLN 8 HG3 -0.04 -0.00 0.13 -0.04 2.39 2.43 1wfvA4 GLN 8 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1wfvA4 GLN 8 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1wfvA4 ASP 9 H -0.11 0.24 0.10 -0.55 8.40 8.07 1wfvA4 ASP 9 HA -0.41 0.17 0.87 -0.75 4.63 4.51 1wfvA4 ASP 9 HB2 -0.45 0.08 -0.01 -0.04 2.71 2.28 1wfvA4 ASP 9 HB3 -0.49 -0.13 0.12 -0.04 2.70 2.16 1wfvA4 PHE 10 H -0.89 0.07 0.09 -0.55 8.34 7.06 1wfvA4 PHE 10 HA -0.11 0.08 0.38 -0.75 4.62 4.21 1wfvA4 PHE 10 HB2 -0.11 0.06 0.02 -0.04 3.15 3.09 1wfvA4 PHE 10 HB3 -0.05 -0.13 0.24 -0.04 3.06 3.07 1wfvA4 PHE 10 HD2 -0.03 0.07 -0.03 -0.04 7.28 7.24 1wfvA4 PHE 10 HE2 -0.00 0.03 0.00 -0.04 7.38 7.37 1wfvA4 PHE 10 HZ -0.00 0.06 0.03 -0.04 7.32 7.37 1wfvA4 ASP 11 H 0.12 0.06 0.15 -0.55 8.40 8.18 1wfvA4 ASP 11 HA -0.01 0.09 0.46 -0.75 4.63 4.42 1wfvA4 ASP 11 HB2 0.09 -0.07 0.21 -0.04 2.71 2.89 1wfvA4 ASP 11 HB3 0.12 0.05 -0.03 -0.04 2.70 2.80 1wfvA4 TYR 12 H 0.04 0.17 0.18 -0.55 8.29 8.14 1wfvA4 TYR 12 HA 0.00 0.09 0.56 -0.75 4.56 4.46 1wfvA4 TYR 12 HB2 0.01 -0.00 0.20 -0.04 3.06 3.23 1wfvA4 TYR 12 HB3 -0.03 -0.03 0.01 -0.04 2.98 2.89 1wfvA4 TYR 12 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.03 1wfvA4 TYR 12 HE2 -0.05 0.00 -0.06 -0.04 6.85 6.70 1wfvA4 PHE 13 H 0.04 0.47 0.32 -0.55 8.34 8.61 1wfvA4 PHE 13 HA 0.05 0.15 0.92 -0.75 4.62 4.99 1wfvA4 PHE 13 HB2 0.02 -0.01 0.14 -0.04 3.15 3.26 1wfvA4 PHE 13 HB3 0.03 -0.05 -0.03 -0.04 3.06 2.97 1wfvA4 PHE 13 HD2 0.02 0.15 0.02 -0.04 7.28 7.43 1wfvA4 PHE 13 HE2 -0.00 -0.23 -0.18 -0.04 7.38 6.93 1wfvA4 PHE 13 HZ -0.01 -0.04 0.02 -0.04 7.32 7.24 1wfvA4 THR 14 H 0.20 0.14 0.18 -0.55 8.28 8.26 1wfvA4 THR 14 HA -0.12 0.11 0.90 -0.75 4.39 4.53 1wfvA4 THR 14 HB 0.00 0.02 -0.05 -0.04 4.32 4.25 1wfvA4 THR 14 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 1wfvA4 VAL 15 H -0.05 0.30 0.23 -0.55 8.24 8.17 1wfvA4 VAL 15 HA 0.13 0.19 0.92 -0.75 4.13 4.62 1wfvA4 VAL 15 HB -0.08 -0.21 0.12 -0.04 2.12 1.91 1wfvA4 VAL 15 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.75 1wfvA4 VAL 15 HG23 -0.01 -0.02 -0.27 -0.04 0.95 0.61 1wfvA4 ASP 16 H 0.06 0.20 0.10 -0.55 8.40 8.21 1wfvA4 ASP 16 HA 0.03 0.25 0.97 -0.75 4.63 5.13 1wfvA4 ASP 16 HB2 0.04 -0.00 -0.16 -0.04 2.71 2.55 1wfvA4 ASP 16 HB3 0.05 -0.00 0.13 -0.04 2.70 2.83 1wfvA4 MET 17 H 0.08 0.51 0.26 -0.55 8.47 8.78 1wfvA4 MET 17 HA 0.12 0.18 0.75 -0.75 4.52 4.83 1wfvA4 MET 17 HB2 0.29 0.02 -0.03 -0.04 2.15 2.38 1wfvA4 MET 17 HB3 0.19 0.03 0.11 -0.04 2.03 2.32 1wfvA4 MET 17 HG2 0.07 0.17 -0.48 -0.04 2.63 2.35 1wfvA4 MET 17 HG3 0.03 -0.06 -0.34 -0.04 2.56 2.15 1wfvA4 MET 17 HE3 0.16 0.01 -0.10 -0.04 2.10 2.12 1wfvA4 GLU 18 H 0.22 0.16 0.19 -0.55 8.60 8.62 1wfvA4 GLU 18 HA 0.30 0.31 1.16 -0.75 4.29 5.31 1wfvA4 GLU 18 HB2 0.06 -0.05 0.04 -0.04 2.09 2.10 1wfvA4 GLU 18 HB3 -0.02 0.10 0.12 -0.04 1.99 2.15 1wfvA4 GLU 18 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.24 1wfvA4 GLU 18 HG3 0.11 0.03 -0.20 -0.04 2.34 2.24 1wfvA4 LYS 19 H -0.31 0.34 0.34 -0.55 8.42 8.24 1wfvA4 LYS 19 HA -0.88 -0.07 0.47 -0.75 4.32 3.09 1wfvA4 LYS 19 HB2 -0.72 0.11 0.23 -0.04 1.87 1.45 1wfvA4 LYS 19 HB3 -0.31 0.03 0.06 -0.04 1.79 1.54 1wfvA4 LYS 19 HG2 -0.26 0.13 -0.02 -0.04 1.46 1.28 1wfvA4 LYS 19 HG3 -0.58 -0.31 0.01 -0.04 1.46 0.54 1wfvA4 LYS 19 HD2 -0.21 0.03 -0.01 -0.04 1.69 1.46 1wfvA4 LYS 19 HD3 -0.15 -0.02 -0.00 -0.04 1.68 1.47 1wfvA4 LYS 19 HE2 -0.35 -0.25 0.02 -0.04 2.99 2.37 1wfvA4 LYS 19 HE3 -0.26 0.33 0.11 -0.04 2.99 3.13 1wfvA4 GLY 20 H -0.20 0.07 -0.34 -0.55 8.43 7.42 1wfvA4 GLY 20 HA2 -0.06 0.26 0.87 -0.51 4.01 4.57 1wfvA4 GLY 20 HA3 -0.05 -0.00 0.41 -0.51 4.01 3.87 1wfvA4 ALA 21 H -0.03 0.18 0.18 -0.55 8.40 8.19 1wfvA4 ALA 21 HA -0.03 0.14 0.47 -0.75 4.34 4.16 1wfvA4 ALA 21 HB3 -0.02 0.01 0.12 -0.04 1.41 1.49 1wfvA4 LYS 22 H -0.03 0.09 -0.04 -0.55 8.42 7.89 1wfvA4 LYS 22 HA -0.03 0.28 0.84 -0.75 4.32 4.66 1wfvA4 LYS 22 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.83 1wfvA4 LYS 22 HB3 -0.02 0.01 0.19 -0.04 1.79 1.93 1wfvA4 LYS 22 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.41 1wfvA4 LYS 22 HG3 -0.02 0.11 -0.07 -0.04 1.46 1.44 1wfvA4 LYS 22 HD2 -0.01 0.07 -0.10 -0.04 1.69 1.60 1wfvA4 LYS 22 HD3 -0.01 -0.19 -0.12 -0.04 1.68 1.32 1wfvA4 LYS 22 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1wfvA4 LYS 22 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1wfvA4 GLY 23 H -0.08 0.28 -0.62 -0.55 8.43 7.47 1wfvA4 GLY 23 HA2 -0.15 0.17 0.29 -0.51 4.01 3.81 1wfvA4 GLY 23 HA3 -0.07 0.23 0.90 -0.51 4.01 4.56 1wfvA4 PHE 24 H 0.01 0.29 0.16 -0.55 8.34 8.25 1wfvA4 PHE 24 HA 0.04 0.29 0.53 -0.75 4.62 4.73 1wfvA4 PHE 24 HB2 -0.23 -0.01 0.06 -0.04 3.15 2.94 1wfvA4 PHE 24 HB3 0.32 -0.02 0.00 -0.04 3.06 3.32 1wfvA4 PHE 24 HD2 0.02 0.01 -0.12 -0.04 7.28 7.16 1wfvA4 PHE 24 HE2 0.05 0.23 -0.13 -0.04 7.38 7.49 1wfvA4 PHE 24 HZ 0.05 -0.04 -0.83 -0.04 7.32 6.46 1wfvA4 GLY 25 H 0.02 0.06 -0.73 -0.55 8.43 7.23 1wfvA4 GLY 25 HA2 0.04 0.08 0.19 -0.51 4.01 3.81 1wfvA4 GLY 25 HA3 0.10 -0.01 0.59 -0.51 4.01 4.18 1wfvA4 PHE 26 H -0.10 0.16 -0.03 -0.55 8.34 7.82 1wfvA4 PHE 26 HA 0.06 0.13 0.75 -0.75 4.62 4.81 1wfvA4 PHE 26 HB2 0.05 0.04 -0.03 -0.04 3.15 3.17 1wfvA4 PHE 26 HB3 0.08 -0.00 -0.41 -0.04 3.06 2.69 1wfvA4 PHE 26 HD2 0.06 0.12 -0.48 -0.04 7.28 6.95 1wfvA4 PHE 26 HE2 -0.22 0.01 -0.22 -0.04 7.38 6.91 1wfvA4 PHE 26 HZ -0.13 -0.00 -0.13 -0.04 7.32 7.02 1wfvA4 SER 27 H 0.27 0.49 0.25 -0.55 8.46 8.93 1wfvA4 SER 27 HA 0.08 0.23 0.95 -0.75 4.49 5.00 1wfvA4 SER 27 HB2 0.08 0.03 -0.01 -0.04 3.95 4.01 1wfvA4 SER 27 HB3 0.13 -0.19 0.12 -0.04 3.93 3.94 1wfvA4 ILE 28 H 0.25 0.26 0.24 -0.55 8.25 8.45 1wfvA4 ILE 28 HA 0.18 0.15 1.06 -0.75 4.18 4.82 1wfvA4 ILE 28 HB 0.17 0.06 0.02 -0.04 1.89 2.11 1wfvA4 ILE 28 HG12 0.31 -0.00 -0.22 -0.04 1.49 1.53 1wfvA4 ILE 28 HG13 0.35 -0.01 0.03 -0.04 1.21 1.54 1wfvA4 ILE 28 HG23 0.20 0.01 -0.25 -0.04 0.93 0.85 1wfvA4 ILE 28 HD13 0.24 0.02 -0.22 -0.04 0.88 0.87 1wfvA4 ARG 29 H 0.00 0.59 0.40 -0.55 8.46 8.90 1wfvA4 ARG 29 HA -0.74 0.12 0.72 -0.75 4.34 3.69 1wfvA4 ARG 29 HB2 -0.12 -0.04 0.14 -0.04 1.90 1.84 1wfvA4 ARG 29 HB3 -0.00 -0.01 -0.25 -0.04 1.80 1.50 1wfvA4 ARG 29 HG2 0.09 -0.00 -0.35 -0.04 1.67 1.36 1wfvA4 ARG 29 HG3 0.16 -0.03 -0.34 -0.04 1.67 1.42 1wfvA4 ARG 29 HD2 -0.13 0.01 -0.14 -0.04 3.22 2.92 1wfvA4 ARG 29 HD3 -0.10 -0.01 -0.06 -0.04 3.22 3.01 1wfvA4 GLY 30 H -0.28 0.09 0.16 -0.55 8.43 7.86 1wfvA4 GLY 30 HA2 0.15 0.02 0.34 -0.51 4.01 4.01 1wfvA4 GLY 30 HA3 0.17 0.36 0.52 -0.51 4.01 4.55 1wfvA4 GLY 31 H 0.17 0.29 0.07 -0.55 8.43 8.41 1wfvA4 GLY 31 HA2 0.03 0.20 0.36 -0.51 4.01 4.10 1wfvA4 GLY 31 HA3 0.09 -0.07 0.96 -0.51 4.01 4.48 1wfvA4 ARG 32 H 0.00 0.88 0.41 -0.55 8.46 9.19 1wfvA4 ARG 32 HA -0.00 0.06 0.42 -0.75 4.34 4.07 1wfvA4 ARG 32 HB2 -0.02 -0.04 -0.36 -0.04 1.90 1.43 1wfvA4 ARG 32 HB3 -0.03 0.07 -0.11 -0.04 1.80 1.70 1wfvA4 ARG 32 HG2 -0.01 -0.03 0.13 -0.04 1.67 1.72 1wfvA4 ARG 32 HG3 -0.02 0.01 -0.16 -0.04 1.67 1.47 1wfvA4 ARG 32 HD2 -0.01 0.07 0.04 -0.04 3.22 3.27 1wfvA4 ARG 32 HD3 -0.00 -0.01 0.08 -0.04 3.22 3.24 1wfvA4 GLU 33 H -0.13 -0.11 -0.45 -0.55 8.60 7.37 1wfvA4 GLU 33 HA -0.19 0.14 0.40 -0.75 4.29 3.88 1wfvA4 GLU 33 HB2 -0.28 -0.22 0.10 -0.04 2.09 1.65 1wfvA4 GLU 33 HB3 -1.16 0.06 -0.07 -0.04 1.99 0.77 1wfvA4 GLU 33 HG2 -0.30 0.10 0.07 -0.04 2.34 2.17 1wfvA4 GLU 33 HG3 -0.19 -0.01 0.03 -0.04 2.34 2.13 1wfvA4 TYR 34 H -0.13 0.39 -0.26 -0.55 8.29 7.74 1wfvA4 TYR 34 HA 0.02 0.24 0.84 -0.75 4.56 4.92 1wfvA4 TYR 34 HB2 0.03 -0.05 0.00 -0.04 3.06 3.00 1wfvA4 TYR 34 HB3 0.03 0.05 0.11 -0.04 2.98 3.13 1wfvA4 TYR 34 HD2 0.02 -0.01 -0.18 -0.04 7.15 6.94 1wfvA4 TYR 34 HE2 0.09 0.06 -0.05 -0.04 6.85 6.91 1wfvA4 LYS 35 H 0.02 0.17 -0.33 -0.55 8.42 7.73 1wfvA4 LYS 35 HA 0.03 -0.04 0.31 -0.75 4.32 3.87 1wfvA4 LYS 35 HB2 0.06 0.18 -0.02 -0.04 1.87 2.04 1wfvA4 LYS 35 HB3 0.04 -0.04 0.18 -0.04 1.79 1.92 1wfvA4 LYS 35 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 1wfvA4 LYS 35 HG3 0.01 0.05 0.02 -0.04 1.46 1.51 1wfvA4 LYS 35 HD2 0.03 -0.06 -0.43 -0.04 1.69 1.19 1wfvA4 LYS 35 HD3 0.04 0.03 -0.23 -0.04 1.68 1.48 1wfvA4 LYS 35 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1wfvA4 LYS 35 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 1wfvA4 MET 36 H 0.09 0.28 -0.12 -0.55 8.47 8.17 1wfvA4 MET 36 HA 0.10 0.13 0.55 -0.75 4.52 4.54 1wfvA4 MET 36 HB2 0.25 -0.03 0.10 -0.04 2.15 2.43 1wfvA4 MET 36 HB3 0.12 0.24 -0.16 -0.04 2.03 2.20 1wfvA4 MET 36 HG2 0.23 -0.11 -0.13 -0.04 2.63 2.57 1wfvA4 MET 36 HG3 0.25 0.08 -0.02 -0.04 2.56 2.83 1wfvA4 MET 36 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 1wfvA4 ASP 37 H 0.14 0.15 0.10 -0.55 8.40 8.24 1wfvA4 ASP 37 HA -0.12 0.07 0.40 -0.75 4.63 4.23 1wfvA4 ASP 37 HB2 -0.81 0.02 -0.09 -0.04 2.71 1.79 1wfvA4 ASP 37 HB3 -0.28 0.09 0.08 -0.04 2.70 2.54 1wfvA4 LEU 38 H -0.31 0.25 0.15 -0.55 8.37 7.91 1wfvA4 LEU 38 HA -0.15 0.43 0.90 -0.75 4.35 4.78 1wfvA4 LEU 38 HB2 -0.13 0.05 0.15 -0.04 1.64 1.67 1wfvA4 LEU 38 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.50 1wfvA4 LEU 38 HG -0.05 -0.05 -0.19 -0.04 1.64 1.31 1wfvA4 LEU 38 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 1wfvA4 LEU 38 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 1wfvA4 TYR 39 H 0.10 0.51 0.25 -0.55 8.29 8.60 1wfvA4 TYR 39 HA -0.01 0.13 1.06 -0.75 4.56 4.98 1wfvA4 TYR 39 HB2 -0.02 -0.04 -0.15 -0.04 3.06 2.81 1wfvA4 TYR 39 HB3 -0.00 0.30 0.06 -0.04 2.98 3.30 1wfvA4 TYR 39 HD2 -0.01 0.04 -0.22 -0.04 7.15 6.92 1wfvA4 TYR 39 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 1wfvA4 VAL 40 H 0.12 0.33 0.18 -0.55 8.24 8.32 1wfvA4 VAL 40 HA 0.12 0.25 0.72 -0.75 4.13 4.46 1wfvA4 VAL 40 HB 0.05 -0.31 0.29 -0.04 2.12 2.11 1wfvA4 VAL 40 HG13 0.09 0.04 -0.24 -0.04 0.97 0.82 1wfvA4 VAL 40 HG23 -0.06 0.03 -0.06 -0.04 0.95 0.83 1wfvA4 LEU 41 H 0.14 0.18 -0.24 -0.55 8.37 7.90 1wfvA4 LEU 41 HA 0.05 0.08 0.26 -0.75 4.35 3.98 1wfvA4 LEU 41 HB2 0.11 0.14 -0.26 -0.04 1.64 1.59 1wfvA4 LEU 41 HB3 0.11 -0.13 -0.02 -0.04 1.64 1.56 1wfvA4 LEU 41 HG 0.08 0.02 -0.03 -0.04 1.64 1.67 1wfvA4 LEU 41 HD13 0.04 -0.00 -0.24 -0.04 0.93 0.69 1wfvA4 LEU 41 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1wfvA4 ARG 42 H 0.12 0.10 -0.05 -0.55 8.46 8.07 1wfvA4 ARG 42 HA 0.06 0.14 0.51 -0.75 4.34 4.29 1wfvA4 ARG 42 HB2 0.04 0.15 0.01 -0.04 1.90 2.06 1wfvA4 ARG 42 HB3 0.06 -0.08 -0.18 -0.04 1.80 1.56 1wfvA4 ARG 42 HG2 0.05 0.07 -0.03 -0.04 1.67 1.73 1wfvA4 ARG 42 HG3 0.04 0.01 -0.05 -0.04 1.67 1.62 1wfvA4 ARG 42 HD2 0.07 -0.16 -0.63 -0.04 3.22 2.47 1wfvA4 ARG 42 HD3 0.05 0.06 -0.42 -0.04 3.22 2.87 1wfvA4 LEU 43 H 0.06 0.20 0.12 -0.55 8.37 8.21 1wfvA4 LEU 43 HA 0.14 0.12 0.91 -0.75 4.35 4.77 1wfvA4 LEU 43 HB2 0.06 -0.01 0.10 -0.04 1.64 1.75 1wfvA4 LEU 43 HB3 0.07 0.09 -0.05 -0.04 1.64 1.71 1wfvA4 LEU 43 HG 0.08 -0.08 -0.24 -0.04 1.64 1.36 1wfvA4 LEU 43 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.92 1wfvA4 LEU 43 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.94 1wfvA4 ALA 44 H 0.12 0.70 0.32 -0.55 8.40 8.99 1wfvA4 ALA 44 HA 0.05 0.10 0.67 -0.75 4.34 4.41 1wfvA4 ALA 44 HB3 0.06 -0.02 0.12 -0.04 1.41 1.52 1wfvA4 GLU 45 H 0.03 0.23 0.21 -0.55 8.60 8.53 1wfvA4 GLU 45 HA 0.03 0.13 0.40 -0.75 4.29 4.10 1wfvA4 GLU 45 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 1wfvA4 GLU 45 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 1wfvA4 GLU 45 HG2 0.02 -0.07 0.12 -0.04 2.34 2.37 1wfvA4 GLU 45 HG3 0.02 0.04 -0.14 -0.04 2.34 2.21 1wfvA4 ASP 46 H 0.03 -0.05 -0.35 -0.55 8.40 7.48 1wfvA4 ASP 46 HA 0.02 0.29 0.84 -0.75 4.63 5.02 1wfvA4 ASP 46 HB2 0.01 -0.01 -0.03 -0.04 2.71 2.64 1wfvA4 ASP 46 HB3 0.01 -0.05 0.01 -0.04 2.70 2.64 1wfvA4 GLY 47 H 0.04 0.36 -0.38 -0.55 8.43 7.90 1wfvA4 GLY 47 HA2 0.03 0.16 0.83 -0.51 4.01 4.52 1wfvA4 GLY 47 HA3 0.06 -0.07 0.38 -0.51 4.01 3.87 1wfvA4 PRO 48 HA 0.06 0.12 0.41 -0.51 4.44 4.52 1wfvA4 PRO 48 HB2 0.11 -0.03 0.03 -0.04 2.28 2.35 1wfvA4 PRO 48 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 1wfvA4 PRO 48 HG2 0.15 0.23 0.23 -0.04 2.03 2.60 1wfvA4 PRO 48 HG3 0.00 0.01 -0.21 -0.04 2.03 1.80 1wfvA4 PRO 48 HD2 0.07 0.07 -0.09 -0.04 3.68 3.69 1wfvA4 PRO 48 HD3 0.02 0.05 0.17 -0.04 3.65 3.85 1wfvA4 ALA 49 H 0.16 0.42 0.03 -0.55 8.40 8.46 1wfvA4 ALA 49 HA 0.15 0.03 0.43 -0.75 4.34 4.20 1wfvA4 ALA 49 HB3 0.25 0.06 -0.03 -0.04 1.41 1.64 1wfvA4 ILE 50 H 0.10 0.18 -0.06 -0.55 8.25 7.92 1wfvA4 ILE 50 HA 0.05 0.01 0.33 -0.75 4.18 3.82 1wfvA4 ILE 50 HB 0.06 0.03 0.03 -0.04 1.89 1.97 1wfvA4 ILE 50 HG12 0.03 0.05 0.03 -0.04 1.49 1.57 1wfvA4 ILE 50 HG13 0.04 -0.07 0.05 -0.04 1.21 1.19 1wfvA4 ILE 50 HG23 0.04 0.03 -0.12 -0.04 0.93 0.83 1wfvA4 ILE 50 HD13 0.04 -0.02 -0.24 -0.04 0.88 0.61 1wfvA4 ARG 51 H 0.06 0.04 -1.17 -0.55 8.46 6.84 1wfvA4 ARG 51 HA 0.03 0.10 0.62 -0.75 4.34 4.34 1wfvA4 ARG 51 HB2 0.05 0.13 0.14 -0.04 1.90 2.18 1wfvA4 ARG 51 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 1wfvA4 ARG 51 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.60 1wfvA4 ARG 51 HG3 0.04 0.07 -0.11 -0.04 1.67 1.62 1wfvA4 ARG 51 HD2 0.03 -0.00 -0.16 -0.04 3.22 3.05 1wfvA4 ARG 51 HD3 0.03 -0.07 -0.07 -0.04 3.22 3.08 1wfvA4 ASN 52 H 0.06 0.42 0.09 -0.55 8.53 8.55 1wfvA4 ASN 52 HA 0.04 0.04 0.52 -0.75 4.76 4.61 1wfvA4 ASN 52 HB2 0.07 0.01 0.19 -0.04 2.88 3.11 1wfvA4 ASN 52 HB3 0.07 0.18 0.33 -0.04 2.79 3.33 1wfvA4 ASN 52 HD21 0.04 0.15 -0.02 -0.04 7.03 7.16 1wfvA4 ASN 52 HD22 0.06 -0.12 -0.13 -0.04 7.74 7.51 1wfvA4 GLY 53 H 0.03 0.34 -0.05 -0.55 8.43 8.21 1wfvA4 GLY 53 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 1wfvA4 GLY 53 HA3 -0.00 0.22 0.69 -0.51 4.01 4.40 1wfvA4 ARG 54 H 0.01 0.33 -0.43 -0.55 8.46 7.81 1wfvA4 ARG 54 HA -0.13 0.04 0.28 -0.75 4.34 3.78 1wfvA4 ARG 54 HB2 0.08 -0.09 0.04 -0.04 1.90 1.89 1wfvA4 ARG 54 HB3 0.22 0.05 0.02 -0.04 1.80 2.05 1wfvA4 ARG 54 HG2 -0.01 0.07 0.09 -0.04 1.67 1.77 1wfvA4 ARG 54 HG3 0.05 -0.02 0.10 -0.04 1.67 1.75 1wfvA4 ARG 54 HD2 -0.01 -0.01 0.07 -0.04 3.22 3.23 1wfvA4 ARG 54 HD3 -0.01 0.06 0.09 -0.04 3.22 3.31 1wfvA4 MET 55 H 0.06 -0.00 -0.83 -0.55 8.47 7.15 1wfvA4 MET 55 HA 0.18 0.14 0.84 -0.75 4.52 4.92 1wfvA4 MET 55 HB2 -0.04 -0.02 -0.07 -0.04 2.15 1.98 1wfvA4 MET 55 HB3 0.03 -0.05 -0.22 -0.04 2.03 1.75 1wfvA4 MET 55 HG2 -0.02 -0.01 -0.11 -0.04 2.63 2.45 1wfvA4 MET 55 HG3 -0.05 0.02 -0.52 -0.04 2.56 1.97 1wfvA4 MET 55 HE3 -0.56 -0.00 -0.23 -0.04 2.10 1.26 1wfvA4 ARG 56 H 0.06 0.14 0.07 -0.55 8.46 8.18 1wfvA4 ARG 56 HA 0.03 0.18 0.75 -0.75 4.34 4.54 1wfvA4 ARG 56 HB2 0.03 -0.02 -0.11 -0.04 1.90 1.77 1wfvA4 ARG 56 HB3 0.02 0.05 -0.01 -0.04 1.80 1.83 1wfvA4 ARG 56 HG2 0.01 0.00 -0.04 -0.04 1.67 1.60 1wfvA4 ARG 56 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 1wfvA4 ARG 56 HD2 0.02 0.20 -0.39 -0.04 3.22 3.01 1wfvA4 ARG 56 HD3 0.01 -0.08 -0.34 -0.04 3.22 2.77 1wfvA4 VAL 57 H 0.03 0.18 0.09 -0.55 8.24 7.99 1wfvA4 VAL 57 HA 0.05 0.01 0.53 -0.75 4.13 3.96 1wfvA4 VAL 57 HB 0.06 -0.15 -0.10 -0.04 2.12 1.88 1wfvA4 VAL 57 HG13 0.03 0.02 0.12 -0.04 0.97 1.10 1wfvA4 VAL 57 HG23 0.03 0.07 -0.17 -0.04 0.95 0.84 1wfvA4 GLY 58 H 0.06 0.18 0.27 -0.55 8.43 8.40 1wfvA4 GLY 58 HA2 0.03 0.06 0.33 -0.51 4.01 3.91 1wfvA4 GLY 58 HA3 0.02 0.21 0.88 -0.51 4.01 4.61 1wfvA4 ASP 59 H 0.07 0.07 0.08 -0.55 8.40 8.06 1wfvA4 ASP 59 HA 0.10 0.21 0.71 -0.75 4.63 4.89 1wfvA4 ASP 59 HB2 0.05 0.01 0.03 -0.04 2.71 2.76 1wfvA4 ASP 59 HB3 0.08 0.00 0.04 -0.04 2.70 2.78 1wfvA4 GLN 60 H 0.12 0.29 0.18 -0.55 8.47 8.52 1wfvA4 GLN 60 HA 0.02 0.16 0.94 -0.75 4.36 4.73 1wfvA4 GLN 60 HB2 0.29 0.03 -0.03 -0.04 2.15 2.39 1wfvA4 GLN 60 HB3 0.11 -0.00 0.14 -0.04 2.02 2.23 1wfvA4 GLN 60 HG2 -0.59 0.02 -0.14 -0.04 2.40 1.65 1wfvA4 GLN 60 HG3 0.13 -0.02 -0.08 -0.04 2.39 2.38 1wfvA4 GLN 60 HE21 -0.34 0.02 -0.14 -0.04 6.97 6.47 1wfvA4 GLN 60 HE22 -0.13 -0.07 -0.38 -0.04 7.69 7.07 1wfvA4 ILE 61 H -0.18 0.65 0.37 -0.55 8.25 8.54 1wfvA4 ILE 61 HA -0.12 0.13 0.76 -0.75 4.18 4.20 1wfvA4 ILE 61 HB -0.13 0.06 0.12 -0.04 1.89 1.90 1wfvA4 ILE 61 HG12 -0.14 -0.01 -0.14 -0.04 1.49 1.15 1wfvA4 ILE 61 HG13 -0.09 -0.08 -0.09 -0.04 1.21 0.92 1wfvA4 ILE 61 HG23 -0.11 -0.05 -0.11 -0.04 0.93 0.61 1wfvA4 ILE 61 HD13 -0.08 -0.02 -0.25 -0.04 0.88 0.49 1wfvA4 ILE 62 H -0.11 0.57 0.43 -0.55 8.25 8.59 1wfvA4 ILE 62 HA -0.11 0.12 0.87 -0.75 4.18 4.30 1wfvA4 ILE 62 HB -0.18 -0.04 0.01 -0.04 1.89 1.64 1wfvA4 ILE 62 HG12 -0.14 0.06 0.15 -0.04 1.49 1.53 1wfvA4 ILE 62 HG13 -0.22 -0.02 -0.06 -0.04 1.21 0.88 1wfvA4 ILE 62 HG23 -0.02 0.00 -0.07 -0.04 0.93 0.80 1wfvA4 ILE 62 HD13 0.06 0.04 0.06 -0.04 0.88 0.99 1wfvA4 GLU 63 H -0.12 0.30 0.31 -0.55 8.60 8.54 1wfvA4 GLU 63 HA -0.09 0.21 0.96 -0.75 4.29 4.62 1wfvA4 GLU 63 HB2 -0.13 0.09 -0.15 -0.04 2.09 1.86 1wfvA4 GLU 63 HB3 -0.11 -0.18 0.08 -0.04 1.99 1.74 1wfvA4 GLU 63 HG2 -0.07 -0.23 -0.06 -0.04 2.34 1.93 1wfvA4 GLU 63 HG3 -0.07 0.14 -0.27 -0.04 2.34 2.10 1wfvA4 ILE 64 H -0.06 0.56 0.25 -0.55 8.25 8.45 1wfvA4 ILE 64 HA -0.06 0.07 0.88 -0.75 4.18 4.31 1wfvA4 ILE 64 HB -0.02 0.05 0.03 -0.04 1.89 1.91 1wfvA4 ILE 64 HG12 -0.04 0.03 -0.07 -0.04 1.49 1.37 1wfvA4 ILE 64 HG13 -0.06 -0.06 -0.74 -0.04 1.21 0.31 1wfvA4 ILE 64 HG23 0.00 0.02 -0.19 -0.04 0.93 0.72 1wfvA4 ILE 64 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 1wfvA4 ASN 65 H -0.05 0.39 0.19 -0.55 8.53 8.52 1wfvA4 ASN 65 HA -0.03 0.09 0.44 -0.75 4.76 4.51 1wfvA4 ASN 65 HB2 -0.01 0.04 -0.42 -0.04 2.88 2.45 1wfvA4 ASN 65 HB3 -0.00 0.07 0.22 -0.04 2.79 3.03 1wfvA4 ASN 65 HD21 0.01 0.00 -0.09 -0.04 7.03 6.91 1wfvA4 ASN 65 HD22 0.02 0.01 0.00 -0.04 7.74 7.74 1wfvA4 GLY 66 H -0.04 -0.06 -0.39 -0.55 8.43 7.39 1wfvA4 GLY 66 HA2 -0.04 -0.04 0.20 -0.51 4.01 3.61 1wfvA4 GLY 66 HA3 -0.02 0.18 0.56 -0.51 4.01 4.21 1wfvA4 GLU 67 H -0.04 -0.08 -0.16 -0.55 8.60 7.77 1wfvA4 GLU 67 HA -0.03 0.18 0.86 -0.75 4.29 4.54 1wfvA4 GLU 67 HB2 -0.02 0.07 0.02 -0.04 2.09 2.12 1wfvA4 GLU 67 HB3 -0.02 0.02 -0.08 -0.04 1.99 1.87 1wfvA4 GLU 67 HG2 -0.02 0.06 -0.76 -0.04 2.34 1.59 1wfvA4 GLU 67 HG3 -0.01 -0.02 -0.14 -0.04 2.34 2.13 1wfvA4 SER 68 H -0.04 0.21 0.10 -0.55 8.46 8.18 1wfvA4 SER 68 HA -0.07 0.06 0.52 -0.75 4.49 4.25 1wfvA4 SER 68 HB2 -0.04 0.06 0.21 -0.04 3.95 4.14 1wfvA4 SER 68 HB3 -0.05 -0.05 0.11 -0.04 3.93 3.91 1wfvA4 THR 69 H -0.07 0.39 0.41 -0.55 8.28 8.46 1wfvA4 THR 69 HA -0.04 -0.00 0.21 -0.75 4.39 3.81 1wfvA4 THR 69 HB -0.07 -0.09 -0.01 -0.04 4.32 4.11 1wfvA4 THR 69 HG23 -0.07 -0.03 -0.51 -0.04 1.22 0.57 1wfvA4 ARG 70 H -0.05 -0.04 -0.80 -0.55 8.46 7.01 1wfvA4 ARG 70 HA -0.03 -0.04 0.44 -0.75 4.34 3.96 1wfvA4 ARG 70 HB2 -0.05 -0.01 0.05 -0.04 1.90 1.86 1wfvA4 ARG 70 HB3 -0.04 0.05 -0.01 -0.04 1.80 1.76 1wfvA4 ARG 70 HG2 -0.02 -0.04 0.00 -0.04 1.67 1.57 1wfvA4 ARG 70 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.61 1wfvA4 ARG 70 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.14 1wfvA4 ARG 70 HD3 -0.03 0.03 -0.06 -0.04 3.22 3.12 1wfvA4 ASP 71 H -0.02 0.08 0.20 -0.55 8.40 8.11 1wfvA4 ASP 71 HA -0.02 -0.02 0.34 -0.75 4.63 4.18 1wfvA4 ASP 71 HB2 -0.02 0.26 0.27 -0.04 2.71 3.18 1wfvA4 ASP 71 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.79 1wfvA4 MET 72 H -0.02 0.16 -0.03 -0.55 8.47 8.04 1wfvA4 MET 72 HA -0.01 0.18 0.92 -0.75 4.52 4.86 1wfvA4 MET 72 HB2 -0.00 0.07 -0.02 -0.04 2.15 2.16 1wfvA4 MET 72 HB3 0.00 -0.13 0.01 -0.04 2.03 1.86 1wfvA4 MET 72 HG2 -0.01 0.10 -0.58 -0.04 2.63 2.10 1wfvA4 MET 72 HG3 -0.02 0.19 -0.61 -0.04 2.56 2.08 1wfvA4 MET 72 HE3 -0.00 -0.04 -0.15 -0.04 2.10 1.87 1wfvA4 THR 73 H 0.00 0.22 0.20 -0.55 8.28 8.14 1wfvA4 THR 73 HA -0.01 -0.07 0.91 -0.75 4.39 4.47 1wfvA4 THR 73 HB -0.04 0.01 0.10 -0.04 4.32 4.34 1wfvA4 THR 73 HG23 -0.05 0.05 -0.10 -0.04 1.22 1.08 1wfvA4 HIS 74 H 0.10 0.10 0.19 -0.55 8.41 8.26 1wfvA4 HIS 74 HA 0.08 0.12 0.29 -0.75 4.63 4.36 1wfvA4 HIS 74 HB2 0.28 0.21 0.14 -0.04 3.26 3.86 1wfvA4 HIS 74 HB3 0.13 -0.04 -0.01 -0.04 3.20 3.24 1wfvA4 HIS 74 HD2 0.09 -0.08 -0.02 -0.04 6.97 6.91 1wfvA4 HIS 74 HE1 0.08 0.05 0.13 -0.04 7.75 7.97 1wfvA4 ALA 75 H 0.05 -0.09 -0.77 -0.55 8.40 7.04 1wfvA4 ALA 75 HA -0.05 0.14 0.43 -0.75 4.34 4.10 1wfvA4 ALA 75 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 1wfvA4 ARG 76 H 0.02 0.12 0.04 -0.55 8.46 8.09 1wfvA4 ARG 76 HA 0.01 0.10 0.39 -0.75 4.34 4.08 1wfvA4 ARG 76 HB2 0.00 0.02 0.16 -0.04 1.90 2.04 1wfvA4 ARG 76 HB3 0.02 -0.03 0.21 -0.04 1.80 1.96 1wfvA4 ARG 76 HG2 0.00 0.08 -0.03 -0.04 1.67 1.68 1wfvA4 ARG 76 HG3 0.01 0.01 -0.33 -0.04 1.67 1.32 1wfvA4 ARG 76 HD2 0.01 -0.09 -0.09 -0.04 3.22 3.01 1wfvA4 ARG 76 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1wfvA4 ALA 77 H 0.05 0.33 -0.18 -0.55 8.40 8.06 1wfvA4 ALA 77 HA 0.04 0.04 0.27 -0.75 4.34 3.94 1wfvA4 ALA 77 HB3 0.10 0.04 -0.07 -0.04 1.41 1.43 1wfvA4 ILE 78 H 0.04 0.29 -0.71 -0.55 8.25 7.32 1wfvA4 ILE 78 HA 0.02 -0.00 0.44 -0.75 4.18 3.89 1wfvA4 ILE 78 HB -0.04 0.24 0.19 -0.04 1.89 2.23 1wfvA4 ILE 78 HG12 -0.00 0.05 0.08 -0.04 1.49 1.58 1wfvA4 ILE 78 HG13 -0.25 -0.05 0.04 -0.04 1.21 0.90 1wfvA4 ILE 78 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1wfvA4 ILE 78 HD13 -0.04 -0.03 0.04 -0.04 0.88 0.81 1wfvA4 GLU 79 H 0.01 0.55 -0.14 -0.55 8.60 8.47 1wfvA4 GLU 79 HA 0.01 0.10 0.66 -0.75 4.29 4.30 1wfvA4 GLU 79 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 1wfvA4 GLU 79 HB3 0.00 0.05 0.12 -0.04 1.99 2.12 1wfvA4 GLU 79 HG2 0.01 0.19 0.06 -0.04 2.34 2.55 1wfvA4 GLU 79 HG3 0.01 -0.04 -0.38 -0.04 2.34 1.89 1wfvA4 LEU 80 H 0.02 0.42 -0.14 -0.55 8.37 8.13 1wfvA4 LEU 80 HA 0.02 0.11 0.46 -0.75 4.35 4.18 1wfvA4 LEU 80 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 1wfvA4 LEU 80 HB3 0.01 0.01 -0.12 -0.04 1.64 1.51 1wfvA4 LEU 80 HG 0.01 0.09 -0.22 -0.04 1.64 1.48 1wfvA4 LEU 80 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 1wfvA4 LEU 80 HD23 0.01 0.02 -0.09 -0.04 0.89 0.78 1wfvA4 ILE 81 H 0.04 0.46 -0.15 -0.55 8.25 8.06 1wfvA4 ILE 81 HA 0.01 -0.01 0.31 -0.75 4.18 3.74 1wfvA4 ILE 81 HB 0.02 0.11 0.01 -0.04 1.89 1.98 1wfvA4 ILE 81 HG12 0.25 -0.10 -0.05 -0.04 1.49 1.55 1wfvA4 ILE 81 HG13 0.09 0.22 0.11 -0.04 1.21 1.58 1wfvA4 ILE 81 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1wfvA4 ILE 81 HD13 0.11 -0.01 -0.09 -0.04 0.88 0.84 1wfvA4 LYS 82 H 0.05 0.15 -0.62 -0.55 8.42 7.45 1wfvA4 LYS 82 HA 0.13 0.19 0.73 -0.75 4.32 4.61 1wfvA4 LYS 82 HB2 0.03 0.01 0.02 -0.04 1.87 1.88 1wfvA4 LYS 82 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 1wfvA4 LYS 82 HG2 0.02 0.13 0.12 -0.04 1.46 1.69 1wfvA4 LYS 82 HG3 0.02 0.18 0.08 -0.04 1.46 1.70 1wfvA4 LYS 82 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1wfvA4 LYS 82 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 1wfvA4 LYS 82 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.90 1wfvA4 LYS 82 HE3 -0.01 0.09 0.04 -0.04 2.99 3.07 1wfvA4 SER 83 H 0.05 0.10 -0.33 -0.55 8.46 7.74 1wfvA4 SER 83 HA 0.03 0.04 0.49 -0.75 4.49 4.30 1wfvA4 SER 83 HB2 0.02 0.10 0.12 -0.04 3.95 4.15 1wfvA4 SER 83 HB3 0.02 -0.03 0.21 -0.04 3.93 4.10 1wfvA4 GLY 84 H 0.06 0.35 -0.21 -0.55 8.43 8.09 1wfvA4 GLY 84 HA2 0.04 0.04 0.46 -0.51 4.01 4.04 1wfvA4 GLY 84 HA3 0.07 0.01 0.27 -0.51 4.01 3.85 1wfvA4 GLY 85 H 0.12 0.18 -0.35 -0.55 8.43 7.83 1wfvA4 GLY 85 HA2 0.05 0.09 0.18 -0.51 4.01 3.83 1wfvA4 GLY 85 HA3 0.06 0.11 0.92 -0.51 4.01 4.60 1wfvA4 ARG 86 H 0.04 0.18 0.15 -0.55 8.46 8.28 1wfvA4 ARG 86 HA -0.16 0.11 0.63 -0.75 4.34 4.17 1wfvA4 ARG 86 HB2 -0.00 0.02 0.16 -0.04 1.90 2.04 1wfvA4 ARG 86 HB3 -0.04 -0.03 0.07 -0.04 1.80 1.77 1wfvA4 ARG 86 HG2 -0.11 0.00 0.08 -0.04 1.67 1.61 1wfvA4 ARG 86 HG3 -0.06 0.01 0.00 -0.04 1.67 1.58 1wfvA4 ARG 86 HD2 -0.03 0.00 0.03 -0.04 3.22 3.19 1wfvA4 ARG 86 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 1wfvA4 ARG 87 H 0.14 0.10 -0.14 -0.55 8.46 8.00 1wfvA4 ARG 87 HA 0.35 0.28 1.12 -0.75 4.34 5.33 1wfvA4 ARG 87 HB2 0.10 -0.01 0.08 -0.04 1.90 2.03 1wfvA4 ARG 87 HB3 0.12 0.08 0.01 -0.04 1.80 1.97 1wfvA4 ARG 87 HG2 0.09 0.05 -0.10 -0.04 1.67 1.67 1wfvA4 ARG 87 HG3 0.07 -0.13 -0.10 -0.04 1.67 1.46 1wfvA4 ARG 87 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.18 1wfvA4 ARG 87 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 1wfvA4 VAL 88 H 0.33 0.40 0.14 -0.55 8.24 8.56 1wfvA4 VAL 88 HA -0.01 0.19 0.90 -0.75 4.13 4.46 1wfvA4 VAL 88 HB -0.68 0.18 -0.12 -0.04 2.12 1.45 1wfvA4 VAL 88 HG13 -1.42 -0.02 -0.13 -0.04 0.97 -0.64 1wfvA4 VAL 88 HG23 -0.18 -0.03 -0.12 -0.04 0.95 0.58 1wfvA4 ARG 89 H -0.06 0.17 0.11 -0.55 8.46 8.14 1wfvA4 ARG 89 HA -0.06 0.36 0.91 -0.75 4.34 4.80 1wfvA4 ARG 89 HB2 -0.00 0.08 -0.04 -0.04 1.90 1.91 1wfvA4 ARG 89 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.76 1wfvA4 ARG 89 HG2 -0.04 -0.17 -0.39 -0.04 1.67 1.04 1wfvA4 ARG 89 HG3 -0.01 0.20 -0.00 -0.04 1.67 1.82 1wfvA4 ARG 89 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.06 1wfvA4 ARG 89 HD3 -0.01 -0.04 -0.12 -0.04 3.22 3.00 1wfvA4 LEU 90 H -0.10 0.29 0.18 -0.55 8.37 8.19 1wfvA4 LEU 90 HA -0.10 -0.02 0.87 -0.75 4.35 4.35 1wfvA4 LEU 90 HB2 -0.15 0.15 0.00 -0.04 1.64 1.60 1wfvA4 LEU 90 HB3 -0.11 -0.07 0.14 -0.04 1.64 1.56 1wfvA4 LEU 90 HG -0.20 -0.02 -0.01 -0.04 1.64 1.37 1wfvA4 LEU 90 HD13 -0.36 0.02 -0.15 -0.04 0.93 0.40 1wfvA4 LEU 90 HD23 -0.18 0.01 -0.26 -0.04 0.89 0.42 1wfvA4 LEU 91 H -0.13 0.15 0.08 -0.55 8.37 7.93 1wfvA4 LEU 91 HA -0.22 0.25 0.85 -0.75 4.35 4.47 1wfvA4 LEU 91 HB2 -0.13 -0.05 0.03 -0.04 1.64 1.46 1wfvA4 LEU 91 HB3 -0.16 -0.19 0.20 -0.04 1.64 1.45 1wfvA4 LEU 91 HG -0.10 0.06 -0.24 -0.04 1.64 1.31 1wfvA4 LEU 91 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.54 1wfvA4 LEU 91 HD23 -0.07 0.05 -0.24 -0.04 0.89 0.59 1wfvA4 LEU 92 H -0.65 0.50 0.34 -0.55 8.37 8.02 1wfvA4 LEU 92 HA -0.21 0.17 1.00 -0.75 4.35 4.55 1wfvA4 LEU 92 HB2 -0.27 -0.05 -0.18 -0.04 1.64 1.10 1wfvA4 LEU 92 HB3 -0.52 0.10 -0.07 -0.04 1.64 1.11 1wfvA4 LEU 92 HG -0.03 -0.03 -0.06 -0.04 1.64 1.49 1wfvA4 LEU 92 HD13 -0.09 -0.03 -0.38 -0.04 0.93 0.39 1wfvA4 LEU 92 HD23 0.05 0.02 -0.04 -0.04 0.89 0.87 1wfvA4 LYS 93 H -0.02 0.25 0.20 -0.55 8.42 8.30 1wfvA4 LYS 93 HA 0.26 0.23 0.99 -0.75 4.32 5.05 1wfvA4 LYS 93 HB2 0.19 -0.03 -0.11 -0.04 1.87 1.88 1wfvA4 LYS 93 HB3 0.09 0.11 -0.19 -0.04 1.79 1.76 1wfvA4 LYS 93 HG2 0.26 -0.01 -0.10 -0.04 1.46 1.57 1wfvA4 LYS 93 HG3 0.11 0.02 0.13 -0.04 1.46 1.67 1wfvA4 LYS 93 HD2 0.16 0.02 0.09 -0.04 1.69 1.91 1wfvA4 LYS 93 HD3 0.35 0.03 -0.03 -0.04 1.68 1.99 1wfvA4 LYS 93 HE2 -0.11 -0.11 -0.01 -0.04 2.99 2.71 1wfvA4 LYS 93 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1wfvA4 ARG 94 H 0.33 0.20 0.18 -0.55 8.46 8.62 1wfvA4 ARG 94 HA 0.07 0.10 0.50 -0.75 4.34 4.27 1wfvA4 ARG 94 HB2 0.02 0.03 0.15 -0.04 1.90 2.05 1wfvA4 ARG 94 HB3 -0.08 -0.03 0.03 -0.04 1.80 1.67 1wfvA4 ARG 94 HG2 0.11 0.04 -0.02 -0.04 1.67 1.76 1wfvA4 ARG 94 HG3 -0.04 0.07 -0.01 -0.04 1.67 1.65 1wfvA4 ARG 94 HD2 -0.03 -0.08 0.01 -0.04 3.22 3.09 1wfvA4 ARG 94 HD3 0.05 -0.03 -0.05 -0.04 3.22 3.15 1wfvA4 GLY 95 H -0.14 0.22 0.09 -0.55 8.43 8.06 1wfvA4 GLY 95 HA2 -1.59 0.13 0.87 -0.51 4.01 2.91 1wfvA4 GLY 95 HA3 -0.31 0.10 0.42 -0.51 4.01 3.71 1wfvA4 THR 96 H -0.50 0.15 -0.35 -0.55 8.28 7.03 1wfvA4 THR 96 HA -0.20 0.27 0.81 -0.75 4.39 4.52 1wfvA4 THR 96 HB -0.13 -0.02 -0.04 -0.04 4.32 4.09 1wfvA4 THR 96 HG23 -0.13 -0.02 -0.08 -0.04 1.22 0.96 1wfvA4 GLY 97 H -0.68 -0.05 -0.02 -0.55 8.43 7.14 1wfvA4 GLY 97 HA2 -0.00 0.14 0.43 -0.51 4.01 4.06 1wfvA4 GLY 97 HA3 0.21 -0.05 0.27 -0.51 4.01 3.92 1wfvA4 SER 98 H -0.01 -0.06 -0.17 -0.55 8.46 7.68 1wfvA4 SER 98 HA 0.13 0.02 0.44 -0.75 4.49 4.32 1wfvA4 SER 98 HB2 0.41 -0.04 0.06 -0.04 3.95 4.34 1wfvA4 SER 98 HB3 0.10 0.03 0.02 -0.04 3.93 4.05 1wfvA4 GLY 99 H 0.04 0.06 0.15 -0.55 8.43 8.14 1wfvA4 GLY 99 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 1wfvA4 GLY 99 HA3 0.00 0.03 0.49 -0.51 4.01 4.02 1wfvA4 PRO 100 HA -0.01 0.15 0.38 -0.51 4.44 4.45 1wfvA4 PRO 100 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 1wfvA4 PRO 100 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 1wfvA4 PRO 100 HG2 -0.01 -0.11 0.02 -0.04 2.03 1.90 1wfvA4 PRO 100 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 1wfvA4 PRO 100 HD2 -0.00 0.05 0.23 -0.04 3.68 3.92 1wfvA4 PRO 100 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 1wfvA4 SER 101 H -0.02 0.01 -0.78 -0.55 8.46 7.12 1wfvA4 SER 101 HA -0.04 -0.01 0.21 -0.75 4.49 3.90 1wfvA4 SER 101 HB2 -0.05 -0.08 0.12 -0.04 3.95 3.90 1wfvA4 SER 101 HB3 -0.04 0.19 -0.23 -0.04 3.93 3.81 1wfvA4 SER 102 H -0.02 -0.09 -0.15 -0.55 8.46 7.65 1wfvA4 SER 102 HA -0.02 0.26 0.74 -0.75 4.49 4.73 1wfvA4 SER 102 HB2 -0.01 0.00 -0.08 -0.04 3.95 3.82 1wfvA4 SER 102 HB3 -0.01 -0.08 -0.00 -0.04 3.93 3.80 1wfvA4 GLY 103 H -0.01 -0.07 -0.02 -0.55 8.43 7.78 1wfvA4 GLY 103 HA2 -0.01 0.16 0.28 -0.51 4.01 3.93 1wfvA4 GLY 103 HA3 -0.01 0.02 0.16 -0.51 4.01 3.68