============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 11 0.900 32.884 -17.260 0.340 -99.200 -91.000 HIS 19 0.900 8.326 -15.320 2.854 -99.200 -91.000 HIS 23 0.900 -0.995 -5.069 9.518 -99.200 -91.000 TRP 40 1.040 3.576 -2.423 4.733 -99.200 -91.000 TRP6 40 1.020 3.303 -0.223 3.959 -99.200 -91.000 PHE 44 1.000 12.913 -14.292 7.244 -99.200 -91.000 TYR 53 0.840 8.395 -3.146 1.789 -99.200 -91.000 TRP 64 1.040 -2.419 -5.401 -9.441 -99.200 -91.000 TRP6 64 1.020 -3.626 -4.556 -7.614 -99.200 -91.000 TYR 89 0.840 -8.352 5.601 -6.210 -99.200 -91.000 PHE 91 1.000 -3.900 2.679 -2.236 -99.200 -91.000 PHE 104 1.000 4.279 -7.071 -6.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wf5A12 GLY 1 HA2 0.01 -0.05 0.14 -0.51 4.01 3.60 1wf5A12 GLY 1 HA3 0.01 -0.02 0.20 -0.51 4.01 3.68 1wf5A12 SER 2 H 0.00 0.09 -0.00 -0.55 8.46 8.01 1wf5A12 SER 2 HA 0.00 0.05 0.45 -0.75 4.49 4.23 1wf5A12 SER 2 HB2 0.00 -0.06 0.02 -0.04 3.95 3.88 1wf5A12 SER 2 HB3 0.00 0.19 0.11 -0.04 3.93 4.19 1wf5A12 SER 3 H 0.00 0.35 0.22 -0.55 8.46 8.49 1wf5A12 SER 3 HA 0.00 0.14 0.59 -0.75 4.49 4.47 1wf5A12 SER 3 HB2 0.00 -0.02 -0.06 -0.04 3.95 3.83 1wf5A12 SER 3 HB3 0.00 -0.04 0.11 -0.04 3.93 3.97 1wf5A12 GLY 4 H 0.00 0.27 0.21 -0.55 8.43 8.36 1wf5A12 GLY 4 HA2 0.00 0.03 0.40 -0.51 4.01 3.93 1wf5A12 GLY 4 HA3 0.00 0.13 0.49 -0.51 4.01 4.13 1wf5A12 SER 5 H 0.00 0.33 0.25 -0.55 8.46 8.50 1wf5A12 SER 5 HA 0.00 0.15 0.57 -0.75 4.49 4.46 1wf5A12 SER 5 HB2 0.00 -0.08 -0.21 -0.04 3.95 3.63 1wf5A12 SER 5 HB3 0.00 0.00 -0.03 -0.04 3.93 3.86 1wf5A12 SER 6 H 0.01 0.30 0.21 -0.55 8.46 8.42 1wf5A12 SER 6 HA 0.01 0.02 0.45 -0.75 4.49 4.21 1wf5A12 SER 6 HB2 0.01 -0.07 -0.32 -0.04 3.95 3.52 1wf5A12 SER 6 HB3 0.01 0.09 -0.02 -0.04 3.93 3.97 1wf5A12 GLY 7 H 0.01 0.16 0.16 -0.55 8.43 8.21 1wf5A12 GLY 7 HA2 0.01 0.20 0.85 -0.51 4.01 4.56 1wf5A12 GLY 7 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 1wf5A12 ARG 8 H 0.01 0.18 0.21 -0.55 8.46 8.30 1wf5A12 ARG 8 HA 0.01 0.23 1.05 -0.75 4.34 4.88 1wf5A12 ARG 8 HB2 0.01 -0.08 0.09 -0.04 1.90 1.88 1wf5A12 ARG 8 HB3 0.01 0.08 -0.02 -0.04 1.80 1.82 1wf5A12 ARG 8 HG2 0.01 0.03 -0.14 -0.04 1.67 1.52 1wf5A12 ARG 8 HG3 0.01 0.02 -0.09 -0.04 1.67 1.56 1wf5A12 ARG 8 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1wf5A12 ARG 8 HD3 0.01 -0.06 0.09 -0.04 3.22 3.22 1wf5A12 SER 9 H 0.02 0.00 0.16 -0.55 8.46 8.09 1wf5A12 SER 9 HA 0.01 0.18 0.82 -0.75 4.49 4.74 1wf5A12 SER 9 HB2 0.02 -0.08 -0.05 -0.04 3.95 3.80 1wf5A12 SER 9 HB3 0.04 0.10 0.01 -0.04 3.93 4.04 1wf5A12 ALA 10 H 0.03 0.00 0.19 -0.55 8.40 8.07 1wf5A12 ALA 10 HA 0.05 0.01 0.41 -0.75 4.34 4.05 1wf5A12 ALA 10 HB3 0.02 0.06 -0.09 -0.04 1.41 1.35 1wf5A12 HIS 11 H 0.09 0.05 0.02 -0.55 8.41 8.01 1wf5A12 HIS 11 HA 0.00 0.19 0.52 -0.75 4.63 4.59 1wf5A12 HIS 11 HB2 0.00 0.06 -0.36 -0.04 3.26 2.93 1wf5A12 HIS 11 HB3 0.00 -0.10 0.03 -0.04 3.20 3.08 1wf5A12 HIS 11 HD2 0.00 -0.01 -0.16 -0.04 6.97 6.76 1wf5A12 HIS 11 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 1wf5A12 LEU 12 H 0.12 0.03 0.17 -0.55 8.37 8.13 1wf5A12 LEU 12 HA 0.08 0.25 0.87 -0.75 4.35 4.79 1wf5A12 LEU 12 HB2 0.04 -0.06 0.18 -0.04 1.64 1.76 1wf5A12 LEU 12 HB3 0.03 0.05 0.02 -0.04 1.64 1.70 1wf5A12 LEU 12 HG 0.09 0.01 -0.11 -0.04 1.64 1.60 1wf5A12 LEU 12 HD13 -0.02 0.00 0.00 -0.04 0.93 0.88 1wf5A12 LEU 12 HD23 0.03 0.01 0.01 -0.04 0.89 0.91 1wf5A12 ARG 13 H 0.04 0.05 0.18 -0.55 8.46 8.17 1wf5A12 ARG 13 HA 0.02 0.28 1.00 -0.75 4.34 4.89 1wf5A12 ARG 13 HB2 0.01 -0.05 0.06 -0.04 1.90 1.87 1wf5A12 ARG 13 HB3 0.01 0.10 -0.08 -0.04 1.80 1.79 1wf5A12 ARG 13 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 1wf5A12 ARG 13 HG3 0.01 0.09 -0.04 -0.04 1.67 1.69 1wf5A12 ARG 13 HD2 0.02 -0.08 -0.25 -0.04 3.22 2.87 1wf5A12 ARG 13 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1wf5A12 VAL 14 H 0.02 0.20 0.10 -0.55 8.24 8.01 1wf5A12 VAL 14 HA 0.02 0.05 0.65 -0.75 4.13 4.10 1wf5A12 VAL 14 HB 0.02 0.03 0.02 -0.04 2.12 2.14 1wf5A12 VAL 14 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 1wf5A12 VAL 14 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1wf5A12 ARG 15 H 0.02 0.11 0.13 -0.55 8.46 8.16 1wf5A12 ARG 15 HA 0.01 0.19 0.70 -0.75 4.34 4.49 1wf5A12 ARG 15 HB2 0.01 -0.08 0.23 -0.04 1.90 2.02 1wf5A12 ARG 15 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 1wf5A12 ARG 15 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 1wf5A12 ARG 15 HG3 0.01 -0.03 0.00 -0.04 1.67 1.61 1wf5A12 ARG 15 HD2 0.01 0.06 -0.01 -0.04 3.22 3.23 1wf5A12 ARG 15 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 1wf5A12 GLN 16 H 0.03 0.46 0.20 -0.55 8.47 8.62 1wf5A12 GLN 16 HA 0.05 0.15 0.68 -0.75 4.36 4.48 1wf5A12 GLN 16 HB2 0.09 0.01 -0.02 -0.04 2.15 2.19 1wf5A12 GLN 16 HB3 0.13 0.08 -0.04 -0.04 2.02 2.15 1wf5A12 GLN 16 HG2 0.07 0.00 -0.03 -0.04 2.40 2.41 1wf5A12 GLN 16 HG3 0.07 -0.01 0.06 -0.04 2.39 2.47 1wf5A12 GLN 16 HE21 0.03 -0.05 -0.20 -0.04 6.97 6.71 1wf5A12 GLN 16 HE22 0.04 0.07 -0.02 -0.04 7.69 7.74 1wf5A12 LEU 17 H 0.08 0.12 0.14 -0.55 8.37 8.15 1wf5A12 LEU 17 HA 0.03 0.15 0.74 -0.75 4.35 4.52 1wf5A12 LEU 17 HB2 0.07 -0.09 0.11 -0.04 1.64 1.68 1wf5A12 LEU 17 HB3 0.06 0.17 -0.00 -0.04 1.64 1.82 1wf5A12 LEU 17 HG 0.03 -0.08 -0.13 -0.04 1.64 1.41 1wf5A12 LEU 17 HD13 0.02 0.05 0.01 -0.04 0.93 0.97 1wf5A12 LEU 17 HD23 0.00 0.00 -0.30 -0.04 0.89 0.56 1wf5A12 PRO 18 HA 0.11 0.24 0.58 -0.51 4.44 4.85 1wf5A12 PRO 18 HB2 -0.02 0.11 -0.02 -0.04 2.28 2.30 1wf5A12 PRO 18 HB3 -0.01 -0.08 0.07 -0.04 2.02 1.95 1wf5A12 PRO 18 HG2 -0.10 0.28 -0.15 -0.04 2.03 2.01 1wf5A12 PRO 18 HG3 -0.06 -0.08 -0.14 -0.04 2.03 1.70 1wf5A12 PRO 18 HD2 -0.01 0.22 0.03 -0.04 3.68 3.87 1wf5A12 PRO 18 HD3 -0.00 0.10 0.23 -0.04 3.65 3.94 1wf5A12 HIS 19 H 0.18 0.34 0.22 -0.55 8.41 8.60 1wf5A12 HIS 19 HA 0.01 0.14 0.93 -0.75 4.63 4.96 1wf5A12 HIS 19 HB2 0.10 -0.09 0.16 -0.04 3.26 3.40 1wf5A12 HIS 19 HB3 0.04 0.03 0.11 -0.04 3.20 3.34 1wf5A12 HIS 19 HD2 0.04 0.15 -0.60 -0.04 6.97 6.52 1wf5A12 HIS 19 HE1 -0.09 -0.03 -0.02 -0.04 7.75 7.57 1wf5A12 ALA 20 H 0.03 0.05 0.12 -0.55 8.40 8.05 1wf5A12 ALA 20 HA -0.07 0.16 0.50 -0.75 4.34 4.18 1wf5A12 ALA 20 HB3 -0.03 -0.04 -0.44 -0.04 1.41 0.87 1wf5A12 PRO 21 HA 0.23 0.15 0.56 -0.51 4.44 4.87 1wf5A12 PRO 21 HB2 0.17 0.02 0.03 -0.04 2.28 2.46 1wf5A12 PRO 21 HB3 0.26 0.14 0.10 -0.04 2.02 2.48 1wf5A12 PRO 21 HG2 -0.19 -0.05 0.12 -0.04 2.03 1.87 1wf5A12 PRO 21 HG3 -0.31 0.00 -0.07 -0.04 2.03 1.61 1wf5A12 PRO 21 HD2 -0.08 -0.01 0.28 -0.04 3.68 3.82 1wf5A12 PRO 21 HD3 -0.11 0.08 0.27 -0.04 3.65 3.84 1wf5A12 GLU 22 H 0.27 0.16 0.15 -0.55 8.60 8.64 1wf5A12 GLU 22 HA 0.14 0.23 0.89 -0.75 4.29 4.79 1wf5A12 GLU 22 HB2 0.18 -0.00 0.02 -0.04 2.09 2.24 1wf5A12 GLU 22 HB3 0.15 -0.08 0.12 -0.04 1.99 2.14 1wf5A12 GLU 22 HG2 0.11 0.08 -0.16 -0.04 2.34 2.33 1wf5A12 GLU 22 HG3 0.13 0.05 -0.11 -0.04 2.34 2.38 1wf5A12 HIS 23 H 0.19 0.10 0.13 -0.55 8.41 8.29 1wf5A12 HIS 23 HA 0.07 0.03 0.32 -0.75 4.63 4.29 1wf5A12 HIS 23 HB2 0.06 0.01 0.10 -0.04 3.26 3.39 1wf5A12 HIS 23 HB3 0.06 -0.05 -0.01 -0.04 3.20 3.16 1wf5A12 HIS 23 HD2 0.04 -0.02 0.02 -0.04 6.97 6.96 1wf5A12 HIS 23 HE1 -0.03 0.30 -1.13 -0.04 7.75 6.84 1wf5A12 PRO 24 HA 0.03 0.24 0.62 -0.51 4.44 4.81 1wf5A12 PRO 24 HB2 0.04 0.05 0.09 -0.04 2.28 2.43 1wf5A12 PRO 24 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 1wf5A12 PRO 24 HG2 0.05 0.01 -0.02 -0.04 2.03 2.03 1wf5A12 PRO 24 HG3 0.05 0.04 -0.01 -0.04 2.03 2.06 1wf5A12 PRO 24 HD2 0.07 0.04 0.01 -0.04 3.68 3.76 1wf5A12 PRO 24 HD3 0.10 -0.09 -0.30 -0.04 3.65 3.32 1wf5A12 VAL 25 H -0.16 0.76 0.50 -0.55 8.24 8.79 1wf5A12 VAL 25 HA 0.05 0.03 0.84 -0.75 4.13 4.29 1wf5A12 VAL 25 HB -0.03 0.08 0.16 -0.04 2.12 2.28 1wf5A12 VAL 25 HG13 0.05 -0.04 -0.03 -0.04 0.97 0.91 1wf5A12 VAL 25 HG23 0.04 -0.03 -0.15 -0.04 0.95 0.76 1wf5A12 ALA 26 H 0.09 0.17 0.14 -0.55 8.40 8.25 1wf5A12 ALA 26 HA 0.14 0.24 0.96 -0.75 4.34 4.92 1wf5A12 ALA 26 HB3 0.27 0.01 -0.05 -0.04 1.41 1.60 1wf5A12 THR 27 H 0.08 0.61 0.24 -0.55 8.28 8.67 1wf5A12 THR 27 HA 0.07 0.13 0.99 -0.75 4.39 4.83 1wf5A12 THR 27 HB 0.04 0.04 0.09 -0.04 4.32 4.45 1wf5A12 THR 27 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 1wf5A12 LEU 28 H 0.06 0.10 0.20 -0.55 8.37 8.18 1wf5A12 LEU 28 HA 0.07 0.14 0.48 -0.75 4.35 4.29 1wf5A12 LEU 28 HB2 0.05 -0.02 0.19 -0.04 1.64 1.81 1wf5A12 LEU 28 HB3 0.04 -0.06 0.12 -0.04 1.64 1.70 1wf5A12 LEU 28 HG 0.07 0.02 0.04 -0.04 1.64 1.73 1wf5A12 LEU 28 HD13 0.05 0.08 0.14 -0.04 0.93 1.16 1wf5A12 LEU 28 HD23 0.06 0.06 0.07 -0.04 0.89 1.03 1wf5A12 SER 29 H 0.04 0.40 0.15 -0.55 8.46 8.50 1wf5A12 SER 29 HA 0.02 0.20 0.97 -0.75 4.49 4.93 1wf5A12 SER 29 HB2 0.02 -0.03 -0.61 -0.04 3.95 3.30 1wf5A12 SER 29 HB3 0.01 0.27 0.25 -0.04 3.93 4.42 1wf5A12 THR 30 H 0.02 0.21 -0.20 -0.55 8.28 7.76 1wf5A12 THR 30 HA 0.02 0.06 0.25 -0.75 4.39 3.96 1wf5A12 THR 30 HB 0.01 0.04 0.03 -0.04 4.32 4.36 1wf5A12 THR 30 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 1wf5A12 VAL 31 H 0.01 -0.10 -0.79 -0.55 8.24 6.81 1wf5A12 VAL 31 HA 0.01 0.09 0.50 -0.75 4.13 3.97 1wf5A12 VAL 31 HB 0.00 0.02 -0.01 -0.04 2.12 2.09 1wf5A12 VAL 31 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 1wf5A12 VAL 31 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1wf5A12 GLU 32 H 0.01 -0.01 -0.01 -0.55 8.60 8.04 1wf5A12 GLU 32 HA 0.01 0.13 0.85 -0.75 4.29 4.52 1wf5A12 GLU 32 HB2 0.00 -0.09 0.04 -0.04 2.09 2.00 1wf5A12 GLU 32 HB3 0.00 0.00 -0.11 -0.04 1.99 1.85 1wf5A12 GLU 32 HG2 0.00 -0.00 -0.06 -0.04 2.34 2.24 1wf5A12 GLU 32 HG3 -0.00 -0.02 -0.06 -0.04 2.34 2.22 1wf5A12 ARG 33 H 0.01 0.14 0.11 -0.55 8.46 8.17 1wf5A12 ARG 33 HA 0.02 0.06 0.43 -0.75 4.34 4.10 1wf5A12 ARG 33 HB2 0.01 -0.01 0.15 -0.04 1.90 2.01 1wf5A12 ARG 33 HB3 0.01 0.01 -0.05 -0.04 1.80 1.74 1wf5A12 ARG 33 HG2 0.01 0.08 -0.03 -0.04 1.67 1.69 1wf5A12 ARG 33 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 1wf5A12 ARG 33 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.18 1wf5A12 ARG 33 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 1wf5A12 ARG 34 H 0.02 0.13 0.17 -0.55 8.46 8.23 1wf5A12 ARG 34 HA 0.02 0.02 0.24 -0.75 4.34 3.87 1wf5A12 ARG 34 HB2 0.01 0.13 0.33 -0.04 1.90 2.33 1wf5A12 ARG 34 HB3 0.01 0.15 0.20 -0.04 1.80 2.12 1wf5A12 ARG 34 HG2 0.03 -0.02 -0.11 -0.04 1.67 1.52 1wf5A12 ARG 34 HG3 0.02 -0.05 -0.52 -0.04 1.67 1.08 1wf5A12 ARG 34 HD2 0.03 0.33 0.06 -0.04 3.22 3.60 1wf5A12 ARG 34 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.13 1wf5A12 ALA 35 H 0.02 0.22 0.05 -0.55 8.40 8.14 1wf5A12 ALA 35 HA -0.00 0.25 0.79 -0.75 4.34 4.62 1wf5A12 ALA 35 HB3 0.00 0.03 -0.15 -0.04 1.41 1.25 1wf5A12 ILE 36 H 0.02 0.43 0.20 -0.55 8.25 8.35 1wf5A12 ILE 36 HA 0.07 0.05 0.74 -0.75 4.18 4.29 1wf5A12 ILE 36 HB 0.32 -0.08 -0.10 -0.04 1.89 2.00 1wf5A12 ILE 36 HG12 0.11 0.00 -0.22 -0.04 1.49 1.35 1wf5A12 ILE 36 HG13 0.08 -0.13 -0.93 -0.04 1.21 0.18 1wf5A12 ILE 36 HG23 0.28 0.08 -0.41 -0.04 0.93 0.84 1wf5A12 ILE 36 HD13 0.17 0.01 -0.26 -0.04 0.88 0.77 1wf5A12 ASN 37 H 0.06 0.91 0.21 -0.55 8.53 9.15 1wf5A12 ASN 37 HA 0.01 0.07 0.81 -0.75 4.76 4.89 1wf5A12 ASN 37 HB2 0.03 0.17 0.20 -0.04 2.88 3.24 1wf5A12 ASN 37 HB3 0.01 -0.02 0.02 -0.04 2.79 2.77 1wf5A12 ASN 37 HD21 0.01 0.08 0.06 -0.04 7.03 7.15 1wf5A12 ASN 37 HD22 0.00 -0.07 -0.01 -0.04 7.74 7.62 1wf5A12 LEU 38 H 0.02 1.01 0.54 -0.55 8.37 9.39 1wf5A12 LEU 38 HA 0.13 0.12 0.84 -0.75 4.35 4.69 1wf5A12 LEU 38 HB2 -0.08 0.02 0.09 -0.04 1.64 1.63 1wf5A12 LEU 38 HB3 0.34 -0.14 0.05 -0.04 1.64 1.86 1wf5A12 LEU 38 HG -0.19 -0.09 -0.12 -0.04 1.64 1.20 1wf5A12 LEU 38 HD13 0.16 0.03 -0.19 -0.04 0.93 0.89 1wf5A12 LEU 38 HD23 0.26 0.03 -0.09 -0.04 0.89 1.05 1wf5A12 THR 39 H 0.15 0.80 0.45 -0.55 8.28 9.13 1wf5A12 THR 39 HA -0.18 0.18 1.08 -0.75 4.39 4.72 1wf5A12 THR 39 HB -0.04 0.01 0.08 -0.04 4.32 4.33 1wf5A12 THR 39 HG23 -0.03 0.03 -0.26 -0.04 1.22 0.92 1wf5A12 TRP 40 H -0.50 0.88 0.44 -0.55 7.97 8.24 1wf5A12 TRP 40 HA -0.51 0.35 0.82 -0.75 4.62 4.52 1wf5A12 TRP 40 HB2 -0.01 -0.02 0.11 -0.04 3.23 3.26 1wf5A12 TRP 40 HB3 -0.09 -0.07 -0.17 -0.04 3.23 2.87 1wf5A12 TRP 40 HD1 0.02 0.30 -0.09 -0.04 7.22 7.40 1wf5A12 TRP 40 HE1 -0.46 0.13 -0.07 -0.04 10.20 9.77 1wf5A12 TRP 40 HE3 -0.08 -0.09 -0.47 -0.04 7.59 6.91 1wf5A12 TRP 40 HZ2 -0.39 0.22 -0.31 -0.04 7.44 6.91 1wf5A12 TRP 40 HZ3 -0.11 -0.10 -0.29 -0.04 7.13 6.58 1wf5A12 TRP 40 HH2 -0.14 -0.01 -0.49 -0.04 7.19 6.51 1wf5A12 THR 41 H 0.51 0.30 0.18 -0.55 8.28 8.72 1wf5A12 THR 41 HA 0.09 0.17 0.89 -0.75 4.39 4.79 1wf5A12 THR 41 HB 0.32 -0.13 -0.02 -0.04 4.32 4.44 1wf5A12 THR 41 HG23 0.05 0.00 -0.12 -0.04 1.22 1.11 1wf5A12 LYS 42 H 0.03 0.10 0.13 -0.55 8.42 8.12 1wf5A12 LYS 42 HA 0.18 0.21 0.60 -0.75 4.32 4.55 1wf5A12 LYS 42 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 1wf5A12 LYS 42 HB3 0.03 -0.06 0.14 -0.04 1.79 1.85 1wf5A12 LYS 42 HG2 0.12 0.10 0.03 -0.04 1.46 1.67 1wf5A12 LYS 42 HG3 0.01 0.00 -0.03 -0.04 1.46 1.40 1wf5A12 LYS 42 HD2 0.01 -0.10 -0.02 -0.04 1.69 1.53 1wf5A12 LYS 42 HD3 0.04 0.11 -0.14 -0.04 1.68 1.65 1wf5A12 LYS 42 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1wf5A12 LYS 42 HE3 0.09 0.07 -0.04 -0.04 2.99 3.07 1wf5A12 PRO 43 HA 0.16 0.04 0.44 -0.51 4.44 4.57 1wf5A12 PRO 43 HB2 0.18 -0.04 -0.00 -0.04 2.28 2.37 1wf5A12 PRO 43 HB3 0.19 0.24 -0.10 -0.04 2.02 2.30 1wf5A12 PRO 43 HG2 0.23 -0.03 -0.04 -0.04 2.03 2.16 1wf5A12 PRO 43 HG3 0.26 -0.03 -0.24 -0.04 2.03 1.97 1wf5A12 PRO 43 HD2 0.34 0.07 0.17 -0.04 3.68 4.21 1wf5A12 PRO 43 HD3 0.39 0.42 0.40 -0.04 3.65 4.81 1wf5A12 PHE 44 H 0.21 0.10 0.14 -0.55 8.34 8.24 1wf5A12 PHE 44 HA -0.01 0.12 0.67 -0.75 4.62 4.64 1wf5A12 PHE 44 HB2 -0.06 0.01 0.08 -0.04 3.15 3.15 1wf5A12 PHE 44 HB3 -0.19 -0.05 0.17 -0.04 3.06 2.95 1wf5A12 PHE 44 HD2 -0.15 -0.07 -0.26 -0.04 7.28 6.75 1wf5A12 PHE 44 HE2 -0.07 -0.09 -0.09 -0.04 7.38 7.09 1wf5A12 PHE 44 HZ -0.05 -0.08 0.02 -0.04 7.32 7.17 1wf5A12 ASP 45 H -0.48 0.14 0.15 -0.55 8.40 7.66 1wf5A12 ASP 45 HA -0.08 0.08 0.57 -0.75 4.63 4.44 1wf5A12 ASP 45 HB2 -0.10 0.15 0.11 -0.04 2.71 2.83 1wf5A12 ASP 45 HB3 -0.14 -0.02 0.06 -0.04 2.70 2.56 1wf5A12 GLY 46 H -0.04 0.19 -0.13 -0.55 8.43 7.91 1wf5A12 GLY 46 HA2 0.19 0.12 0.37 -0.51 4.01 4.18 1wf5A12 GLY 46 HA3 0.06 0.11 -0.08 -0.51 4.01 3.58 1wf5A12 ASN 47 H -0.23 0.50 -0.14 -0.55 8.53 8.12 1wf5A12 ASN 47 HA -0.08 0.01 0.34 -0.75 4.76 4.27 1wf5A12 ASN 47 HB2 0.01 0.12 -0.27 -0.04 2.88 2.71 1wf5A12 ASN 47 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 1wf5A12 ASN 47 HD21 0.02 0.43 0.09 -0.04 7.03 7.52 1wf5A12 ASN 47 HD22 0.02 -0.12 0.11 -0.04 7.74 7.71 1wf5A12 SER 48 H -0.04 0.64 -0.52 -0.55 8.46 7.99 1wf5A12 SER 48 HA -0.04 0.17 0.63 -0.75 4.49 4.50 1wf5A12 SER 48 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 1wf5A12 SER 48 HB3 -0.02 -0.07 -0.13 -0.04 3.93 3.66 1wf5A12 PRO 49 HA -0.05 0.02 0.51 -0.51 4.44 4.41 1wf5A12 PRO 49 HB2 -0.01 0.14 0.02 -0.04 2.28 2.39 1wf5A12 PRO 49 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 1wf5A12 PRO 49 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1wf5A12 PRO 49 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1wf5A12 PRO 49 HD2 -0.02 0.04 0.19 -0.04 3.68 3.84 1wf5A12 PRO 49 HD3 -0.03 0.18 0.24 -0.04 3.65 4.00 1wf5A12 LEU 50 H 0.00 0.08 0.13 -0.55 8.37 8.04 1wf5A12 LEU 50 HA -0.02 -0.07 0.32 -0.75 4.35 3.83 1wf5A12 LEU 50 HB2 0.19 0.00 -0.01 -0.04 1.64 1.78 1wf5A12 LEU 50 HB3 -0.02 0.12 0.09 -0.04 1.64 1.78 1wf5A12 LEU 50 HG 0.07 0.05 -0.04 -0.04 1.64 1.68 1wf5A12 LEU 50 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1wf5A12 LEU 50 HD23 0.09 0.01 0.00 -0.04 0.89 0.95 1wf5A12 ILE 51 H -0.02 0.67 0.62 -0.55 8.25 8.97 1wf5A12 ILE 51 HA 0.02 0.16 0.87 -0.75 4.18 4.48 1wf5A12 ILE 51 HB -0.01 -0.04 -0.01 -0.04 1.89 1.79 1wf5A12 ILE 51 HG12 0.00 0.06 0.04 -0.04 1.49 1.55 1wf5A12 ILE 51 HG13 -0.01 -0.10 0.02 -0.04 1.21 1.08 1wf5A12 ILE 51 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 1wf5A12 ILE 51 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 1wf5A12 ARG 52 H -0.01 0.32 0.26 -0.55 8.46 8.48 1wf5A12 ARG 52 HA 0.17 0.32 0.59 -0.75 4.34 4.67 1wf5A12 ARG 52 HB2 0.07 -0.15 0.34 -0.04 1.90 2.12 1wf5A12 ARG 52 HB3 0.04 -0.00 -0.19 -0.04 1.80 1.60 1wf5A12 ARG 52 HG2 -0.01 -0.12 -0.16 -0.04 1.67 1.33 1wf5A12 ARG 52 HG3 -0.00 0.05 -0.34 -0.04 1.67 1.34 1wf5A12 ARG 52 HD2 0.00 -0.02 -0.16 -0.04 3.22 3.00 1wf5A12 ARG 52 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 1wf5A12 TYR 53 H 0.17 0.21 0.21 -0.55 8.29 8.33 1wf5A12 TYR 53 HA -0.12 0.13 0.92 -0.75 4.56 4.73 1wf5A12 TYR 53 HB2 -0.01 -0.04 -0.07 -0.04 3.06 2.89 1wf5A12 TYR 53 HB3 -0.20 -0.07 -0.11 -0.04 2.98 2.56 1wf5A12 TYR 53 HD2 -0.18 -0.19 -0.46 -0.04 7.15 6.28 1wf5A12 TYR 53 HE2 0.00 -0.05 -0.09 -0.04 6.85 6.67 1wf5A12 ILE 54 H -0.20 0.15 0.10 -0.55 8.25 7.75 1wf5A12 ILE 54 HA -0.01 0.42 1.04 -0.75 4.18 4.88 1wf5A12 ILE 54 HB -0.09 -0.07 0.13 -0.04 1.89 1.82 1wf5A12 ILE 54 HG12 -0.00 0.15 -0.09 -0.04 1.49 1.51 1wf5A12 ILE 54 HG13 -0.07 -0.08 -0.19 -0.04 1.21 0.83 1wf5A12 ILE 54 HG23 0.09 0.00 -0.20 -0.04 0.93 0.78 1wf5A12 ILE 54 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1wf5A12 LEU 55 H -0.02 0.57 0.16 -0.55 8.37 8.53 1wf5A12 LEU 55 HA -0.09 0.11 0.66 -0.75 4.35 4.29 1wf5A12 LEU 55 HB2 -0.18 0.04 -0.05 -0.04 1.64 1.41 1wf5A12 LEU 55 HB3 -0.07 -0.08 0.12 -0.04 1.64 1.58 1wf5A12 LEU 55 HG -0.28 0.00 -0.16 -0.04 1.64 1.16 1wf5A12 LEU 55 HD13 -0.29 -0.00 -0.15 -0.04 0.93 0.45 1wf5A12 LEU 55 HD23 0.07 -0.01 -0.38 -0.04 0.89 0.53 1wf5A12 GLU 56 H 0.04 0.68 0.24 -0.55 8.60 9.02 1wf5A12 GLU 56 HA 0.18 0.25 1.01 -0.75 4.29 4.98 1wf5A12 GLU 56 HB2 0.01 0.10 0.02 -0.04 2.09 2.18 1wf5A12 GLU 56 HB3 0.30 -0.08 -0.27 -0.04 1.99 1.90 1wf5A12 GLU 56 HG2 0.13 -0.05 -0.55 -0.04 2.34 1.83 1wf5A12 GLU 56 HG3 0.19 0.07 -0.24 -0.04 2.34 2.32 1wf5A12 MET 57 H 0.32 0.52 0.34 -0.55 8.47 9.10 1wf5A12 MET 57 HA 0.55 0.42 1.16 -0.75 4.52 5.90 1wf5A12 MET 57 HB2 0.62 -0.04 -0.08 -0.04 2.15 2.61 1wf5A12 MET 57 HB3 0.33 0.02 0.10 -0.04 2.03 2.43 1wf5A12 MET 57 HG2 0.12 -0.01 -0.12 -0.04 2.63 2.57 1wf5A12 MET 57 HG3 0.28 -0.03 -0.16 -0.04 2.56 2.61 1wf5A12 MET 57 HE3 0.25 0.01 -0.07 -0.04 2.10 2.26 1wf5A12 SER 58 H 0.20 0.60 0.20 -0.55 8.46 8.91 1wf5A12 SER 58 HA -0.26 0.22 0.70 -0.75 4.49 4.40 1wf5A12 SER 58 HB2 -2.40 -0.09 -0.13 -0.04 3.95 1.29 1wf5A12 SER 58 HB3 -1.47 -0.08 0.12 -0.04 3.93 2.45 1wf5A12 GLU 59 H -0.09 0.17 -0.12 -0.55 8.60 8.01 1wf5A12 GLU 59 HA -0.30 0.14 0.40 -0.75 4.29 3.77 1wf5A12 GLU 59 HB2 -0.06 0.01 0.07 -0.04 2.09 2.07 1wf5A12 GLU 59 HB3 -0.15 0.07 0.02 -0.04 1.99 1.89 1wf5A12 GLU 59 HG2 -0.65 0.20 0.25 -0.04 2.34 2.10 1wf5A12 GLU 59 HG3 -0.82 -0.01 0.06 -0.04 2.34 1.54 1wf5A12 ASN 60 H -0.28 0.16 0.14 -0.55 8.53 8.01 1wf5A12 ASN 60 HA -0.17 -0.01 0.37 -0.75 4.76 4.19 1wf5A12 ASN 60 HB2 -0.16 -0.00 0.19 -0.04 2.88 2.87 1wf5A12 ASN 60 HB3 -0.12 0.05 0.03 -0.04 2.79 2.72 1wf5A12 ASN 60 HD21 -0.20 0.04 0.16 -0.04 7.03 6.99 1wf5A12 ASN 60 HD22 -0.13 -0.02 0.13 -0.04 7.74 7.68 1wf5A12 ASN 61 H -0.16 0.08 0.22 -0.55 8.53 8.12 1wf5A12 ASN 61 HA -0.18 0.00 0.31 -0.75 4.76 4.15 1wf5A12 ASN 61 HB2 -0.10 -0.08 -0.29 -0.04 2.88 2.37 1wf5A12 ASN 61 HB3 -0.10 0.03 0.17 -0.04 2.79 2.85 1wf5A12 ASN 61 HD21 -0.08 0.02 0.05 -0.04 7.03 6.98 1wf5A12 ASN 61 HD22 -0.07 -0.03 0.02 -0.04 7.74 7.62 1wf5A12 ALA 62 H -0.22 0.84 -0.94 -0.55 8.40 7.53 1wf5A12 ALA 62 HA -0.14 0.16 0.61 -0.75 4.34 4.22 1wf5A12 ALA 62 HB3 -0.13 -0.10 -0.22 -0.04 1.41 0.92 1wf5A12 PRO 63 HA -0.31 0.04 0.49 -0.51 4.44 4.15 1wf5A12 PRO 63 HB2 -0.03 0.09 -0.06 -0.04 2.28 2.24 1wf5A12 PRO 63 HB3 -0.08 0.00 0.06 -0.04 2.02 1.95 1wf5A12 PRO 63 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 1wf5A12 PRO 63 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 1wf5A12 PRO 63 HD2 -0.07 0.05 0.16 -0.04 3.68 3.77 1wf5A12 PRO 63 HD3 -0.10 0.21 0.22 -0.04 3.65 3.94 1wf5A12 TRP 64 H -0.30 0.06 0.09 -0.55 7.97 7.26 1wf5A12 TRP 64 HA 0.01 0.16 0.08 -0.75 4.62 4.11 1wf5A12 TRP 64 HB2 -0.06 -0.04 0.05 -0.04 3.23 3.14 1wf5A12 TRP 64 HB3 -0.02 -0.01 -0.14 -0.04 3.23 3.02 1wf5A12 TRP 64 HD1 -0.10 -0.03 -0.01 -0.04 7.22 7.05 1wf5A12 TRP 64 HE1 -0.07 -0.02 -0.04 -0.04 10.20 10.03 1wf5A12 TRP 64 HE3 0.04 -0.07 -0.77 -0.04 7.59 6.75 1wf5A12 TRP 64 HZ2 -0.02 -0.05 -0.05 -0.04 7.44 7.28 1wf5A12 TRP 64 HZ3 0.02 0.14 -0.20 -0.04 7.13 7.05 1wf5A12 TRP 64 HH2 -0.00 -0.07 -0.12 -0.04 7.19 6.96 1wf5A12 THR 65 H 0.28 0.56 0.36 -0.55 8.28 8.93 1wf5A12 THR 65 HA 0.12 0.13 0.95 -0.75 4.39 4.84 1wf5A12 THR 65 HB 0.08 0.13 0.01 -0.04 4.32 4.50 1wf5A12 THR 65 HG23 0.14 -0.02 0.10 -0.04 1.22 1.41 1wf5A12 VAL 66 H 0.10 0.18 0.06 -0.55 8.24 8.03 1wf5A12 VAL 66 HA 0.11 0.09 0.36 -0.75 4.13 3.93 1wf5A12 VAL 66 HB 0.06 0.00 0.12 -0.04 2.12 2.27 1wf5A12 VAL 66 HG13 0.05 0.01 -0.27 -0.04 0.97 0.72 1wf5A12 VAL 66 HG23 0.08 0.01 -0.09 -0.04 0.95 0.92 1wf5A12 LEU 67 H 0.10 0.46 0.44 -0.55 8.37 8.83 1wf5A12 LEU 67 HA 0.07 0.12 0.64 -0.75 4.35 4.43 1wf5A12 LEU 67 HB2 0.14 0.02 0.11 -0.04 1.64 1.87 1wf5A12 LEU 67 HB3 0.06 -0.04 0.13 -0.04 1.64 1.75 1wf5A12 LEU 67 HG 0.04 -0.00 -0.06 -0.04 1.64 1.57 1wf5A12 LEU 67 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 1wf5A12 LEU 67 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 1wf5A12 LEU 68 H 0.03 0.32 0.15 -0.55 8.37 8.32 1wf5A12 LEU 68 HA 0.02 0.17 0.93 -0.75 4.35 4.72 1wf5A12 LEU 68 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.57 1wf5A12 LEU 68 HB3 0.00 0.02 -0.03 -0.04 1.64 1.59 1wf5A12 LEU 68 HG -0.00 0.03 -0.07 -0.04 1.64 1.56 1wf5A12 LEU 68 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1wf5A12 LEU 68 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1wf5A12 ALA 69 H 0.02 0.17 0.02 -0.55 8.40 8.07 1wf5A12 ALA 69 HA 0.02 0.10 0.62 -0.75 4.34 4.33 1wf5A12 ALA 69 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1wf5A12 SER 70 H 0.02 0.07 0.07 -0.55 8.46 8.07 1wf5A12 SER 70 HA 0.03 0.12 0.61 -0.75 4.49 4.49 1wf5A12 SER 70 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 1wf5A12 SER 70 HB3 0.02 -0.04 0.17 -0.04 3.93 4.03 1wf5A12 VAL 71 H 0.06 0.22 0.29 -0.55 8.24 8.26 1wf5A12 VAL 71 HA 0.05 0.14 0.92 -0.75 4.13 4.48 1wf5A12 VAL 71 HB 0.11 0.14 0.14 -0.04 2.12 2.47 1wf5A12 VAL 71 HG13 0.10 0.00 -0.13 -0.04 0.97 0.90 1wf5A12 VAL 71 HG23 0.03 -0.01 -0.33 -0.04 0.95 0.61 1wf5A12 ASP 72 H 0.05 0.11 0.13 -0.55 8.40 8.14 1wf5A12 ASP 72 HA 0.05 0.19 0.50 -0.75 4.63 4.61 1wf5A12 ASP 72 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 1wf5A12 ASP 72 HB3 -0.01 -0.14 -0.06 -0.04 2.70 2.45 1wf5A12 PRO 73 HA 0.25 0.15 0.36 -0.51 4.44 4.69 1wf5A12 PRO 73 HB2 0.12 -0.02 -0.17 -0.04 2.28 2.17 1wf5A12 PRO 73 HB3 0.19 -0.09 -0.55 -0.04 2.02 1.53 1wf5A12 PRO 73 HG2 0.05 -0.06 0.05 -0.04 2.03 2.03 1wf5A12 PRO 73 HG3 0.07 0.33 0.03 -0.04 2.03 2.41 1wf5A12 PRO 73 HD2 0.03 -0.06 0.23 -0.04 3.68 3.85 1wf5A12 PRO 73 HD3 0.06 0.31 0.33 -0.04 3.65 4.31 1wf5A12 LYS 74 H 0.01 0.12 -0.07 -0.55 8.42 7.93 1wf5A12 LYS 74 HA -0.02 0.15 0.46 -0.75 4.32 4.16 1wf5A12 LYS 74 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.81 1wf5A12 LYS 74 HB3 -0.04 -0.00 0.09 -0.04 1.79 1.80 1wf5A12 LYS 74 HG2 0.00 0.01 -0.09 -0.04 1.46 1.35 1wf5A12 LYS 74 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1wf5A12 LYS 74 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 1wf5A12 LYS 74 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1wf5A12 LYS 74 HE2 -0.03 0.02 0.06 -0.04 2.99 3.00 1wf5A12 LYS 74 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1wf5A12 ALA 75 H -0.06 0.09 -0.99 -0.55 8.40 6.89 1wf5A12 ALA 75 HA -0.17 0.05 0.64 -0.75 4.34 4.11 1wf5A12 ALA 75 HB3 -0.04 0.05 0.04 -0.04 1.41 1.42 1wf5A12 THR 76 H -0.47 0.10 0.17 -0.55 8.28 7.53 1wf5A12 THR 76 HA -1.71 0.23 0.71 -0.75 4.39 2.87 1wf5A12 THR 76 HB -0.67 0.32 0.14 -0.04 4.32 4.07 1wf5A12 THR 76 HG23 -0.23 0.02 -0.34 -0.04 1.22 0.62 1wf5A12 SER 77 H -0.76 0.12 0.07 -0.55 8.46 7.35 1wf5A12 SER 77 HA -0.83 0.24 0.76 -0.75 4.49 3.91 1wf5A12 SER 77 HB2 -0.19 0.03 0.06 -0.04 3.95 3.82 1wf5A12 SER 77 HB3 -0.34 0.04 0.12 -0.04 3.93 3.72 1wf5A12 VAL 78 H 0.12 0.63 0.34 -0.55 8.24 8.78 1wf5A12 VAL 78 HA 0.02 0.12 0.72 -0.75 4.13 4.24 1wf5A12 VAL 78 HB 0.38 0.05 -0.32 -0.04 2.12 2.18 1wf5A12 VAL 78 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 1wf5A12 VAL 78 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.92 1wf5A12 THR 79 H -0.01 0.21 0.14 -0.55 8.28 8.06 1wf5A12 THR 79 HA -0.04 0.38 1.18 -0.75 4.39 5.15 1wf5A12 THR 79 HB -0.02 -0.01 0.12 -0.04 4.32 4.36 1wf5A12 THR 79 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 1wf5A12 VAL 80 H -0.11 0.50 0.28 -0.55 8.24 8.36 1wf5A12 VAL 80 HA -0.08 0.14 0.67 -0.75 4.13 4.11 1wf5A12 VAL 80 HB -0.08 -0.05 0.03 -0.04 2.12 1.98 1wf5A12 VAL 80 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1wf5A12 VAL 80 HG23 -0.73 -0.02 -0.13 -0.04 0.95 0.03 1wf5A12 LYS 81 H -0.02 0.28 0.22 -0.55 8.42 8.34 1wf5A12 LYS 81 HA -0.02 0.32 0.87 -0.75 4.32 4.74 1wf5A12 LYS 81 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.79 1wf5A12 LYS 81 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1wf5A12 LYS 81 HG2 -0.01 0.06 -0.18 -0.04 1.46 1.29 1wf5A12 LYS 81 HG3 -0.02 -0.06 -0.92 -0.04 1.46 0.42 1wf5A12 LYS 81 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.56 1wf5A12 LYS 81 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.53 1wf5A12 LYS 81 HE2 -0.01 -0.05 -0.08 -0.04 2.99 2.81 1wf5A12 LYS 81 HE3 -0.01 0.06 -0.18 -0.04 2.99 2.81 1wf5A12 GLY 82 H -0.01 0.32 0.25 -0.55 8.43 8.44 1wf5A12 GLY 82 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1wf5A12 GLY 82 HA3 0.01 0.09 0.66 -0.51 4.01 4.26 1wf5A12 LEU 83 H -0.05 0.29 0.01 -0.55 8.37 8.07 1wf5A12 LEU 83 HA -0.13 0.11 0.48 -0.75 4.35 4.06 1wf5A12 LEU 83 HB2 -0.18 0.07 -0.23 -0.04 1.64 1.26 1wf5A12 LEU 83 HB3 -0.30 0.06 -0.20 -0.04 1.64 1.16 1wf5A12 LEU 83 HG -2.68 0.01 -0.14 -0.04 1.64 -1.21 1wf5A12 LEU 83 HD13 -0.20 -0.00 -0.35 -0.04 0.93 0.35 1wf5A12 LEU 83 HD23 -0.22 -0.02 -0.30 -0.04 0.89 0.32 1wf5A12 VAL 84 H 0.48 0.11 0.06 -0.55 8.24 8.34 1wf5A12 VAL 84 HA 0.10 0.21 0.75 -0.75 4.13 4.44 1wf5A12 VAL 84 HB 0.20 -0.07 0.06 -0.04 2.12 2.27 1wf5A12 VAL 84 HG13 0.05 0.04 -0.15 -0.04 0.97 0.87 1wf5A12 VAL 84 HG23 0.09 0.01 -0.05 -0.04 0.95 0.96 1wf5A12 PRO 85 HA 0.08 0.03 0.38 -0.51 4.44 4.42 1wf5A12 PRO 85 HB2 0.03 -0.26 0.14 -0.04 2.28 2.15 1wf5A12 PRO 85 HB3 0.04 0.14 0.13 -0.04 2.02 2.28 1wf5A12 PRO 85 HG2 0.03 -0.02 0.14 -0.04 2.03 2.14 1wf5A12 PRO 85 HG3 0.03 0.06 0.11 -0.04 2.03 2.19 1wf5A12 PRO 85 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 1wf5A12 PRO 85 HD3 0.06 0.26 0.26 -0.04 3.65 4.18 1wf5A12 ALA 86 H 0.05 0.26 -0.47 -0.55 8.40 7.69 1wf5A12 ALA 86 HA 0.01 0.13 0.33 -0.75 4.34 4.06 1wf5A12 ALA 86 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.29 1wf5A12 ARG 87 H 0.03 0.17 0.14 -0.55 8.46 8.25 1wf5A12 ARG 87 HA -0.09 0.09 0.63 -0.75 4.34 4.22 1wf5A12 ARG 87 HB2 -0.03 0.15 -0.28 -0.04 1.90 1.70 1wf5A12 ARG 87 HB3 -0.36 0.02 -0.04 -0.04 1.80 1.38 1wf5A12 ARG 87 HG2 -0.10 -0.04 0.16 -0.04 1.67 1.65 1wf5A12 ARG 87 HG3 -0.04 0.18 -0.35 -0.04 1.67 1.42 1wf5A12 ARG 87 HD2 -0.07 -0.04 -0.06 -0.04 3.22 3.00 1wf5A12 ARG 87 HD3 -0.16 -0.08 0.03 -0.04 3.22 2.98 1wf5A12 SER 88 H -0.19 0.09 0.16 -0.55 8.46 7.97 1wf5A12 SER 88 HA -0.06 0.26 0.79 -0.75 4.49 4.72 1wf5A12 SER 88 HB2 -0.14 -0.07 0.08 -0.04 3.95 3.77 1wf5A12 SER 88 HB3 -0.11 0.04 -0.10 -0.04 3.93 3.71 1wf5A12 TYR 89 H -0.02 0.78 0.28 -0.55 8.29 8.78 1wf5A12 TYR 89 HA -0.19 0.05 0.65 -0.75 4.56 4.32 1wf5A12 TYR 89 HB2 -0.17 0.07 -0.04 -0.04 3.06 2.87 1wf5A12 TYR 89 HB3 -0.57 -0.04 -0.18 -0.04 2.98 2.15 1wf5A12 TYR 89 HD2 -0.08 0.02 -0.19 -0.04 7.15 6.86 1wf5A12 TYR 89 HE2 0.01 0.18 -0.03 -0.04 6.85 6.97 1wf5A12 GLN 90 H -0.11 0.25 -0.05 -0.55 8.47 8.02 1wf5A12 GLN 90 HA -0.05 0.25 0.99 -0.75 4.36 4.80 1wf5A12 GLN 90 HB2 0.01 0.12 0.17 -0.04 2.15 2.40 1wf5A12 GLN 90 HB3 0.36 0.02 -0.01 -0.04 2.02 2.35 1wf5A12 GLN 90 HG2 0.05 0.23 -0.10 -0.04 2.40 2.53 1wf5A12 GLN 90 HG3 -0.04 -0.11 -0.19 -0.04 2.39 2.01 1wf5A12 GLN 90 HE21 0.05 0.06 -0.06 -0.04 6.97 6.98 1wf5A12 GLN 90 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.63 1wf5A12 PHE 91 H 0.13 0.21 0.18 -0.55 8.34 8.31 1wf5A12 PHE 91 HA 0.19 0.26 0.95 -0.75 4.62 5.26 1wf5A12 PHE 91 HB2 0.07 0.01 0.00 -0.04 3.15 3.20 1wf5A12 PHE 91 HB3 0.02 -0.02 -0.10 -0.04 3.06 2.92 1wf5A12 PHE 91 HD2 0.10 0.04 -0.19 -0.04 7.28 7.19 1wf5A12 PHE 91 HE2 0.03 -0.00 -0.20 -0.04 7.38 7.17 1wf5A12 PHE 91 HZ -0.12 -0.01 -0.21 -0.04 7.32 6.94 1wf5A12 ARG 92 H 0.11 0.25 0.08 -0.55 8.46 8.34 1wf5A12 ARG 92 HA -0.09 0.07 0.53 -0.75 4.34 4.10 1wf5A12 ARG 92 HB2 -0.28 0.16 0.01 -0.04 1.90 1.75 1wf5A12 ARG 92 HB3 -0.27 0.11 -0.14 -0.04 1.80 1.46 1wf5A12 ARG 92 HG2 -1.69 -0.05 -0.25 -0.04 1.67 -0.36 1wf5A12 ARG 92 HG3 -0.53 0.07 0.23 -0.04 1.67 1.40 1wf5A12 ARG 92 HD2 -0.67 0.03 -0.11 -0.04 3.22 2.43 1wf5A12 ARG 92 HD3 -2.23 -0.04 -0.11 -0.04 3.22 0.80 1wf5A12 LEU 93 H -0.26 0.18 0.18 -0.55 8.37 7.92 1wf5A12 LEU 93 HA -0.18 0.40 1.06 -0.75 4.35 4.87 1wf5A12 LEU 93 HB2 -0.25 0.03 -0.17 -0.04 1.64 1.21 1wf5A12 LEU 93 HB3 -0.34 -0.12 -0.12 -0.04 1.64 1.02 1wf5A12 LEU 93 HG -0.72 0.02 -0.10 -0.04 1.64 0.80 1wf5A12 LEU 93 HD13 -1.72 0.01 -0.19 -0.04 0.93 -1.01 1wf5A12 LEU 93 HD23 -0.85 -0.02 -0.11 -0.04 0.89 -0.13 1wf5A12 CYS 94 H -0.47 0.16 0.18 -0.55 8.50 7.82 1wf5A12 CYS 94 HA -0.46 0.32 1.12 -0.75 4.58 4.81 1wf5A12 CYS 94 HB2 -0.84 0.03 -0.24 -0.04 2.97 1.87 1wf5A12 CYS 94 HB3 -2.41 -0.05 -0.29 -0.04 2.97 0.19 1wf5A12 ALA 95 H -0.40 0.21 0.13 -0.55 8.40 7.79 1wf5A12 ALA 95 HA -1.39 0.23 0.98 -0.75 4.34 3.40 1wf5A12 ALA 95 HB3 -0.21 0.01 -0.01 -0.04 1.41 1.15 1wf5A12 VAL 96 H -0.56 0.63 0.36 -0.55 8.24 8.12 1wf5A12 VAL 96 HA -0.17 0.23 0.98 -0.75 4.13 4.41 1wf5A12 VAL 96 HB -0.14 0.02 -0.03 -0.04 2.12 1.93 1wf5A12 VAL 96 HG13 -0.07 0.01 -0.18 -0.04 0.97 0.69 1wf5A12 VAL 96 HG23 -0.23 -0.03 -0.28 -0.04 0.95 0.37 1wf5A12 ASN 97 H -0.07 0.59 0.17 -0.55 8.53 8.67 1wf5A12 ASN 97 HA -0.04 0.01 0.93 -0.75 4.76 4.91 1wf5A12 ASN 97 HB2 -0.03 0.04 -0.11 -0.04 2.88 2.74 1wf5A12 ASN 97 HB3 -0.05 0.01 -0.19 -0.04 2.79 2.52 1wf5A12 ASN 97 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 1wf5A12 ASN 97 HD22 -0.00 0.47 0.19 -0.04 7.74 8.36 1wf5A12 ASP 98 H -0.02 0.23 0.05 -0.55 8.40 8.12 1wf5A12 ASP 98 HA -0.01 0.06 0.27 -0.75 4.63 4.19 1wf5A12 ASP 98 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 1wf5A12 ASP 98 HB3 -0.01 -0.06 0.05 -0.04 2.70 2.65 1wf5A12 VAL 99 H -0.01 -0.01 -0.35 -0.55 8.24 7.32 1wf5A12 VAL 99 HA 0.00 -0.01 0.34 -0.75 4.13 3.71 1wf5A12 VAL 99 HB -0.00 -0.01 -0.02 -0.04 2.12 2.05 1wf5A12 VAL 99 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.61 1wf5A12 VAL 99 HG23 0.00 -0.07 -0.08 -0.04 0.95 0.77 1wf5A12 GLY 100 H -0.02 0.10 -0.02 -0.55 8.43 7.95 1wf5A12 GLY 100 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 1wf5A12 GLY 100 HA3 -0.01 0.09 0.49 -0.51 4.01 4.07 1wf5A12 LYS 101 H -0.01 0.11 0.15 -0.55 8.42 8.11 1wf5A12 LYS 101 HA -0.10 0.04 0.59 -0.75 4.32 4.09 1wf5A12 LYS 101 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.86 1wf5A12 LYS 101 HB3 0.02 0.05 0.03 -0.04 1.79 1.85 1wf5A12 LYS 101 HG2 -0.09 0.06 -0.22 -0.04 1.46 1.17 1wf5A12 LYS 101 HG3 -0.21 -0.05 -0.11 -0.04 1.46 1.06 1wf5A12 LYS 101 HD2 0.16 0.02 -0.07 -0.04 1.69 1.76 1wf5A12 LYS 101 HD3 0.16 -0.01 -0.12 -0.04 1.68 1.67 1wf5A12 LYS 101 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1wf5A12 LYS 101 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.79 1wf5A12 GLY 102 H -0.17 0.30 0.19 -0.55 8.43 8.20 1wf5A12 GLY 102 HA2 -0.00 0.12 0.77 -0.51 4.01 4.39 1wf5A12 GLY 102 HA3 -0.05 0.10 0.39 -0.51 4.01 3.94 1wf5A12 GLN 103 H -0.10 0.15 0.07 -0.55 8.47 8.05 1wf5A12 GLN 103 HA 0.06 0.24 0.93 -0.75 4.36 4.84 1wf5A12 GLN 103 HB2 -0.05 -0.27 0.14 -0.04 2.15 1.94 1wf5A12 GLN 103 HB3 -0.01 0.11 0.07 -0.04 2.02 2.14 1wf5A12 GLN 103 HG2 -0.03 0.00 0.04 -0.04 2.40 2.37 1wf5A12 GLN 103 HG3 -0.01 0.25 -0.15 -0.04 2.39 2.44 1wf5A12 GLN 103 HE21 -0.02 -0.03 -0.23 -0.04 6.97 6.65 1wf5A12 GLN 103 HE22 -0.19 0.02 -0.06 -0.04 7.69 7.42 1wf5A12 PHE 104 H 0.23 0.17 0.14 -0.55 8.34 8.33 1wf5A12 PHE 104 HA -0.15 0.20 0.80 -0.75 4.62 4.71 1wf5A12 PHE 104 HB2 -0.19 -0.05 0.04 -0.04 3.15 2.92 1wf5A12 PHE 104 HB3 -0.29 0.16 -0.15 -0.04 3.06 2.74 1wf5A12 PHE 104 HD2 -0.22 0.05 -0.15 -0.04 7.28 6.92 1wf5A12 PHE 104 HE2 -0.12 0.05 -0.09 -0.04 7.38 7.18 1wf5A12 PHE 104 HZ -0.09 -0.02 -0.09 -0.04 7.32 7.09 1wf5A12 SER 105 H -0.10 0.50 0.26 -0.55 8.46 8.58 1wf5A12 SER 105 HA -0.01 0.05 0.57 -0.75 4.49 4.35 1wf5A12 SER 105 HB2 -0.01 0.02 0.09 -0.04 3.95 4.00 1wf5A12 SER 105 HB3 -0.03 0.14 0.20 -0.04 3.93 4.19 1wf5A12 LYS 106 H 0.01 0.06 0.17 -0.55 8.42 8.10 1wf5A12 LYS 106 HA 0.00 0.03 0.33 -0.75 4.32 3.94 1wf5A12 LYS 106 HB2 0.04 -0.03 0.10 -0.04 1.87 1.94 1wf5A12 LYS 106 HB3 0.05 0.06 0.01 -0.04 1.79 1.87 1wf5A12 LYS 106 HG2 0.02 0.02 0.08 -0.04 1.46 1.54 1wf5A12 LYS 106 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 1wf5A12 LYS 106 HD2 0.04 -0.01 0.04 -0.04 1.69 1.71 1wf5A12 LYS 106 HD3 0.05 -0.05 0.10 -0.04 1.68 1.74 1wf5A12 LYS 106 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 1wf5A12 LYS 106 HE3 0.03 -0.02 0.01 -0.04 2.99 2.98 1wf5A12 ASP 107 H 0.09 0.03 0.12 -0.55 8.40 8.09 1wf5A12 ASP 107 HA 0.12 0.20 0.45 -0.75 4.63 4.65 1wf5A12 ASP 107 HB2 0.17 -0.07 0.14 -0.04 2.71 2.91 1wf5A12 ASP 107 HB3 0.28 0.04 -0.00 -0.04 2.70 2.97 1wf5A12 THR 108 H 0.13 0.51 0.35 -0.55 8.28 8.72 1wf5A12 THR 108 HA 0.08 0.12 0.41 -0.75 4.39 4.26 1wf5A12 THR 108 HB 0.14 -0.05 0.06 -0.04 4.32 4.43 1wf5A12 THR 108 HG23 0.14 0.04 -0.11 -0.04 1.22 1.24 1wf5A12 GLU 109 H 0.07 0.09 0.21 -0.55 8.60 8.42 1wf5A12 GLU 109 HA 0.05 -0.00 0.39 -0.75 4.29 3.97 1wf5A12 GLU 109 HB2 0.05 -0.04 0.19 -0.04 2.09 2.26 1wf5A12 GLU 109 HB3 0.05 0.05 -0.04 -0.04 1.99 2.00 1wf5A12 GLU 109 HG2 0.04 -0.01 0.08 -0.04 2.34 2.40 1wf5A12 GLU 109 HG3 0.04 0.00 0.09 -0.04 2.34 2.43 1wf5A12 ARG 110 H 0.03 0.04 0.15 -0.55 8.46 8.14 1wf5A12 ARG 110 HA 0.01 0.06 0.32 -0.75 4.34 3.97 1wf5A12 ARG 110 HB2 0.01 -0.01 0.16 -0.04 1.90 2.02 1wf5A12 ARG 110 HB3 0.01 -0.03 0.14 -0.04 1.80 1.88 1wf5A12 ARG 110 HG2 -0.03 -0.01 -0.15 -0.04 1.67 1.44 1wf5A12 ARG 110 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.62 1wf5A12 ARG 110 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1wf5A12 ARG 110 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.05 1wf5A12 VAL 111 H 0.01 0.25 0.25 -0.55 8.24 8.20 1wf5A12 VAL 111 HA 0.04 0.06 0.78 -0.75 4.13 4.26 1wf5A12 VAL 111 HB 0.02 0.16 0.25 -0.04 2.12 2.51 1wf5A12 VAL 111 HG13 0.10 -0.05 -0.15 -0.04 0.97 0.83 1wf5A12 VAL 111 HG23 0.09 0.01 0.05 -0.04 0.95 1.06 1wf5A12 SER 112 H 0.04 0.20 0.21 -0.55 8.46 8.36 1wf5A12 SER 112 HA 0.03 0.19 0.90 -0.75 4.49 4.86 1wf5A12 SER 112 HB2 0.02 -0.00 0.07 -0.04 3.95 3.99 1wf5A12 SER 112 HB3 0.01 0.03 -0.14 -0.04 3.93 3.80 1wf5A12 LEU 113 H 0.08 0.64 0.27 -0.55 8.37 8.82 1wf5A12 LEU 113 HA 0.08 0.17 0.79 -0.75 4.35 4.63 1wf5A12 LEU 113 HB2 0.24 0.23 0.14 -0.04 1.64 2.21 1wf5A12 LEU 113 HB3 0.12 -0.14 0.10 -0.04 1.64 1.69 1wf5A12 LEU 113 HG 0.07 -0.01 0.02 -0.04 1.64 1.69 1wf5A12 LEU 113 HD13 0.07 -0.01 -0.26 -0.04 0.93 0.69 1wf5A12 LEU 113 HD23 0.07 -0.03 -0.38 -0.04 0.89 0.51 1wf5A12 PRO 114 HA 0.03 0.08 0.55 -0.51 4.44 4.59 1wf5A12 PRO 114 HB2 0.02 0.15 -0.03 -0.04 2.28 2.38 1wf5A12 PRO 114 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 1wf5A12 PRO 114 HG2 0.03 0.03 0.05 -0.04 2.03 2.11 1wf5A12 PRO 114 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1wf5A12 PRO 114 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 1wf5A12 PRO 114 HD3 0.05 0.23 0.30 -0.04 3.65 4.18 1wf5A12 GLU 115 H 0.02 0.13 0.15 -0.55 8.60 8.34 1wf5A12 GLU 115 HA 0.02 0.03 0.33 -0.75 4.29 3.92 1wf5A12 GLU 115 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1wf5A12 GLU 115 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 1wf5A12 GLU 115 HG2 0.01 -0.04 -0.18 -0.04 2.34 2.09 1wf5A12 GLU 115 HG3 0.01 0.08 -0.11 -0.04 2.34 2.28 1wf5A12 SER 116 H 0.02 0.10 0.13 -0.55 8.46 8.17 1wf5A12 SER 116 HA 0.02 0.15 0.67 -0.75 4.49 4.58 1wf5A12 SER 116 HB2 0.02 -0.00 0.16 -0.04 3.95 4.10 1wf5A12 SER 116 HB3 0.02 0.05 0.06 -0.04 3.93 4.01 1wf5A12 GLY 117 H 0.01 0.19 0.14 -0.55 8.43 8.23 1wf5A12 GLY 117 HA2 0.01 0.09 0.36 -0.51 4.01 3.96 1wf5A12 GLY 117 HA3 0.01 0.10 0.30 -0.51 4.01 3.91 1wf5A12 PRO 118 HA 0.01 0.05 0.55 -0.51 4.44 4.53 1wf5A12 PRO 118 HB2 0.00 0.08 -0.18 -0.04 2.28 2.14 1wf5A12 PRO 118 HB3 0.00 0.03 0.05 -0.04 2.02 2.05 1wf5A12 PRO 118 HG2 0.00 0.03 -0.00 -0.04 2.03 2.02 1wf5A12 PRO 118 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1wf5A12 PRO 118 HD2 0.01 0.13 0.17 -0.04 3.68 3.94 1wf5A12 PRO 118 HD3 0.01 0.12 0.14 -0.04 3.65 3.88 1wf5A12 SER 119 H 0.00 0.07 0.16 -0.55 8.46 8.14 1wf5A12 SER 119 HA 0.01 0.20 0.71 -0.75 4.49 4.65 1wf5A12 SER 119 HB2 0.01 0.04 0.12 -0.04 3.95 4.07 1wf5A12 SER 119 HB3 0.00 -0.06 0.14 -0.04 3.93 3.97 1wf5A12 SER 120 H 0.00 0.06 0.12 -0.55 8.46 8.10 1wf5A12 SER 120 HA 0.00 0.14 0.77 -0.75 4.49 4.65 1wf5A12 SER 120 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 1wf5A12 SER 120 HB3 0.00 0.06 -0.01 -0.04 3.93 3.94 1wf5A12 GLY 121 H 0.00 0.16 0.05 -0.55 8.43 8.09 1wf5A12 GLY 121 HA2 0.00 0.18 0.49 -0.51 4.01 4.18 1wf5A12 GLY 121 HA3 0.00 0.10 0.06 -0.51 4.01 3.65