============================================================================= 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 8 0.900 12.701 7.892 -2.628 -99.200 -91.000 TYR 27 0.840 11.574 5.080 5.738 -99.200 -91.000 PHE 34 1.000 2.725 7.816 5.640 -99.200 -91.000 HIS 46 0.900 -27.993 5.494 -9.028 -99.200 -91.000 TYR 54 0.840 -12.755 -3.795 1.913 -99.200 -91.000 PHE 61 1.000 -5.060 -10.430 1.587 -99.200 -91.000 TRP 66 1.040 1.512 -7.230 8.330 -99.200 -91.000 TRP6 66 1.020 0.796 -7.143 10.578 -99.200 -91.000 PHE 76 1.000 2.753 6.482 0.083 -99.200 -91.000 TYR 85 0.840 1.830 17.561 10.901 -99.200 -91.000 TYR 91 0.840 2.654 2.346 3.987 -99.200 -91.000 TYR 93 0.840 6.730 -5.629 -0.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f3vA3 ALA 1 HA 0.00 -0.08 0.18 -0.75 4.34 3.69 2f3vA3 ALA 1 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 2f3vA3 THR 2 H 0.00 0.11 0.02 -0.55 8.28 7.86 2f3vA3 THR 2 HA -0.00 0.20 0.88 -0.75 4.39 4.72 2f3vA3 THR 2 HB -0.00 0.02 0.02 -0.04 4.32 4.32 2f3vA3 THR 2 HG23 -0.00 -0.01 0.12 -0.04 1.22 1.29 2f3vA3 SER 3 H -0.00 0.28 0.04 -0.55 8.46 8.23 2f3vA3 SER 3 HA -0.00 0.12 0.83 -0.75 4.49 4.68 2f3vA3 SER 3 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.91 2f3vA3 SER 3 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 2f3vA3 THR 4 H -0.01 0.09 0.12 -0.55 8.28 7.94 2f3vA3 THR 4 HA -0.01 0.07 0.47 -0.75 4.39 4.17 2f3vA3 THR 4 HB -0.01 0.04 -0.05 -0.04 4.32 4.26 2f3vA3 THR 4 HG23 -0.00 -0.03 0.05 -0.04 1.22 1.20 2f3vA3 LYS 5 H -0.01 0.08 0.13 -0.55 8.42 8.06 2f3vA3 LYS 5 HA -0.04 0.05 0.40 -0.75 4.32 3.98 2f3vA3 LYS 5 HB2 -0.02 -0.03 0.16 -0.04 1.87 1.95 2f3vA3 LYS 5 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.73 2f3vA3 LYS 5 HG2 -0.05 0.01 -0.06 -0.04 1.46 1.33 2f3vA3 LYS 5 HG3 -0.04 0.02 0.04 -0.04 1.46 1.45 2f3vA3 LYS 5 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 2f3vA3 LYS 5 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 2f3vA3 LYS 5 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2f3vA3 LYS 5 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 2f3vA3 LYS 6 H -0.06 0.16 0.21 -0.55 8.42 8.17 2f3vA3 LYS 6 HA -0.04 0.14 0.90 -0.75 4.32 4.57 2f3vA3 LYS 6 HB2 -0.04 0.07 0.04 -0.04 1.87 1.90 2f3vA3 LYS 6 HB3 -0.05 0.08 -0.05 -0.04 1.79 1.72 2f3vA3 LYS 6 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2f3vA3 LYS 6 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 2f3vA3 LYS 6 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2f3vA3 LYS 6 HD3 -0.02 0.07 -0.33 -0.04 1.68 1.37 2f3vA3 LYS 6 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2f3vA3 LYS 6 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2f3vA3 LEU 7 H -0.05 0.12 0.05 -0.55 8.37 7.94 2f3vA3 LEU 7 HA -0.14 0.03 0.43 -0.75 4.35 3.92 2f3vA3 LEU 7 HB2 -0.17 0.10 -0.15 -0.04 1.64 1.39 2f3vA3 LEU 7 HB3 -0.06 -0.10 -0.18 -0.04 1.64 1.26 2f3vA3 LEU 7 HG -0.04 -0.07 -0.07 -0.04 1.64 1.43 2f3vA3 LEU 7 HD13 -0.07 -0.00 -0.46 -0.04 0.93 0.35 2f3vA3 LEU 7 HD23 0.00 -0.04 -0.41 -0.04 0.89 0.40 2f3vA3 HIS 8 H -0.12 0.07 0.11 -0.55 8.41 7.93 2f3vA3 HIS 8 HA -0.05 0.12 0.55 -0.75 4.63 4.49 2f3vA3 HIS 8 HB2 -0.13 -0.05 0.14 -0.04 3.26 3.19 2f3vA3 HIS 8 HB3 -0.08 0.02 -0.09 -0.04 3.20 3.01 2f3vA3 HIS 8 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.92 2f3vA3 HIS 8 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2f3vA3 LYS 9 H 0.07 0.20 0.14 -0.55 8.42 8.27 2f3vA3 LYS 9 HA -0.05 0.14 0.85 -0.75 4.32 4.51 2f3vA3 LYS 9 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 2f3vA3 LYS 9 HB3 0.00 0.06 0.01 -0.04 1.79 1.83 2f3vA3 LYS 9 HG2 0.02 0.07 0.10 -0.04 1.46 1.61 2f3vA3 LYS 9 HG3 0.03 -0.03 0.24 -0.04 1.46 1.66 2f3vA3 LYS 9 HD2 0.02 -0.01 0.05 -0.04 1.69 1.72 2f3vA3 LYS 9 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2f3vA3 LYS 9 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 2f3vA3 LYS 9 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2f3vA3 GLU 10 H -0.08 0.15 0.11 -0.55 8.60 8.24 2f3vA3 GLU 10 HA -0.01 0.19 0.67 -0.75 4.29 4.38 2f3vA3 GLU 10 HB2 0.04 -0.01 -0.36 -0.04 2.09 1.72 2f3vA3 GLU 10 HB3 0.18 -0.06 -0.02 -0.04 1.99 2.05 2f3vA3 GLU 10 HG2 0.14 -0.06 -0.05 -0.04 2.34 2.33 2f3vA3 GLU 10 HG3 0.04 0.13 0.06 -0.04 2.34 2.53 2f3vA3 PRO 11 HA -0.07 -0.02 0.63 -0.51 4.44 4.46 2f3vA3 PRO 11 HB2 -0.03 0.05 0.03 -0.04 2.28 2.29 2f3vA3 PRO 11 HB3 -0.16 0.06 0.20 -0.04 2.02 2.08 2f3vA3 PRO 11 HG2 -0.02 0.05 0.11 -0.04 2.03 2.13 2f3vA3 PRO 11 HG3 -0.05 0.03 0.09 -0.04 2.03 2.05 2f3vA3 PRO 11 HD2 -0.02 0.12 0.24 -0.04 3.68 3.98 2f3vA3 PRO 11 HD3 -0.07 0.11 0.12 -0.04 3.65 3.77 2f3vA3 ALA 12 H 0.05 0.03 -0.04 -0.55 8.40 7.90 2f3vA3 ALA 12 HA 0.05 0.21 0.95 -0.75 4.34 4.80 2f3vA3 ALA 12 HB3 0.17 -0.02 -0.07 -0.04 1.41 1.45 2f3vA3 THR 13 H 0.12 0.05 -0.03 -0.55 8.28 7.87 2f3vA3 THR 13 HA 0.12 -0.00 0.39 -0.75 4.39 4.14 2f3vA3 THR 13 HB 0.08 0.01 -0.02 -0.04 4.32 4.34 2f3vA3 THR 13 HG23 0.03 -0.02 0.16 -0.04 1.22 1.36 2f3vA3 LEU 14 H 0.28 0.15 0.14 -0.55 8.37 8.39 2f3vA3 LEU 14 HA 0.19 0.19 0.78 -0.75 4.35 4.76 2f3vA3 LEU 14 HB2 0.42 -0.07 0.08 -0.04 1.64 2.04 2f3vA3 LEU 14 HB3 1.01 0.09 -0.01 -0.04 1.64 2.69 2f3vA3 LEU 14 HG 0.01 -0.10 -0.04 -0.04 1.64 1.46 2f3vA3 LEU 14 HD13 -0.03 0.05 -0.06 -0.04 0.93 0.85 2f3vA3 LEU 14 HD23 -0.92 0.00 -0.11 -0.04 0.89 -0.18 2f3vA3 ILE 15 H 0.14 0.26 0.18 -0.55 8.25 8.28 2f3vA3 ILE 15 HA 0.24 0.26 0.95 -0.75 4.18 4.88 2f3vA3 ILE 15 HB 0.07 -0.16 0.17 -0.04 1.89 1.93 2f3vA3 ILE 15 HG12 0.09 0.07 -0.17 -0.04 1.49 1.44 2f3vA3 ILE 15 HG13 0.12 -0.04 -0.51 -0.04 1.21 0.74 2f3vA3 ILE 15 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 2f3vA3 ILE 15 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.72 2f3vA3 LYS 16 H 0.04 0.11 0.24 -0.55 8.42 8.26 2f3vA3 LYS 16 HA 0.03 0.27 0.98 -0.75 4.32 4.84 2f3vA3 LYS 16 HB2 0.02 -0.02 0.04 -0.04 1.87 1.88 2f3vA3 LYS 16 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.66 2f3vA3 LYS 16 HG2 0.02 0.00 -0.02 -0.04 1.46 1.41 2f3vA3 LYS 16 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2f3vA3 LYS 16 HD2 0.07 0.03 0.00 -0.04 1.69 1.75 2f3vA3 LYS 16 HD3 0.09 0.11 -0.24 -0.04 1.68 1.60 2f3vA3 LYS 16 HE2 0.05 -0.04 -0.09 -0.04 2.99 2.87 2f3vA3 LYS 16 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.93 2f3vA3 ALA 17 H -0.11 0.25 0.08 -0.55 8.40 8.07 2f3vA3 ALA 17 HA -0.18 0.10 0.97 -0.75 4.34 4.47 2f3vA3 ALA 17 HB3 -0.36 0.01 0.05 -0.04 1.41 1.08 2f3vA3 ILE 18 H -0.09 0.21 0.02 -0.55 8.25 7.84 2f3vA3 ILE 18 HA -0.04 0.14 0.37 -0.75 4.18 3.89 2f3vA3 ILE 18 HB -0.04 -0.08 0.16 -0.04 1.89 1.89 2f3vA3 ILE 18 HG12 -0.07 0.39 0.10 -0.04 1.49 1.88 2f3vA3 ILE 18 HG13 -0.07 -0.21 -0.33 -0.04 1.21 0.56 2f3vA3 ILE 18 HG23 -0.04 0.06 0.04 -0.04 0.93 0.95 2f3vA3 ILE 18 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.75 2f3vA3 ASP 19 H -0.03 0.17 0.05 -0.55 8.40 8.04 2f3vA3 ASP 19 HA -0.02 0.11 0.41 -0.75 4.63 4.37 2f3vA3 ASP 19 HB2 -0.02 0.03 0.15 -0.04 2.71 2.83 2f3vA3 ASP 19 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.78 2f3vA3 GLY 20 H -0.08 0.79 0.04 -0.55 8.43 8.64 2f3vA3 GLY 20 HA2 -0.13 -0.00 0.23 -0.51 4.01 3.59 2f3vA3 GLY 20 HA3 -0.13 0.02 0.33 -0.51 4.01 3.72 2f3vA3 ASP 21 H -0.10 -0.16 -0.18 -0.55 8.40 7.41 2f3vA3 ASP 21 HA -0.07 0.22 0.72 -0.75 4.63 4.74 2f3vA3 ASP 21 HB2 -0.05 -0.09 -0.34 -0.04 2.71 2.19 2f3vA3 ASP 21 HB3 -0.04 -0.01 -0.13 -0.04 2.70 2.47 2f3vA3 THR 22 H -0.08 -0.07 0.00 -0.55 8.28 7.58 2f3vA3 THR 22 HA -0.08 -0.05 0.47 -0.75 4.39 3.97 2f3vA3 THR 22 HB -0.03 0.23 -0.07 -0.04 4.32 4.41 2f3vA3 THR 22 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.04 2f3vA3 VAL 23 H -0.16 0.19 0.01 -0.55 8.24 7.73 2f3vA3 VAL 23 HA -0.11 0.18 1.09 -0.75 4.13 4.55 2f3vA3 VAL 23 HB -0.18 0.17 0.12 -0.04 2.12 2.19 2f3vA3 VAL 23 HG13 -0.22 -0.03 -0.03 -0.04 0.97 0.64 2f3vA3 VAL 23 HG23 -0.30 -0.00 0.02 -0.04 0.95 0.63 2f3vA3 LYS 24 H -0.05 0.16 0.24 -0.55 8.42 8.22 2f3vA3 LYS 24 HA -0.06 0.19 0.32 -0.75 4.32 4.01 2f3vA3 LYS 24 HB2 0.01 -0.02 -0.08 -0.04 1.87 1.74 2f3vA3 LYS 24 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 2f3vA3 LYS 24 HG2 0.01 -0.15 0.21 -0.04 1.46 1.49 2f3vA3 LYS 24 HG3 0.02 0.06 -0.02 -0.04 1.46 1.48 2f3vA3 LYS 24 HD2 -0.01 0.05 0.05 -0.04 1.69 1.73 2f3vA3 LYS 24 HD3 -0.02 0.03 0.18 -0.04 1.68 1.83 2f3vA3 LYS 24 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 2f3vA3 LYS 24 HE3 0.02 -0.05 0.03 -0.04 2.99 2.96 2f3vA3 LEU 25 H -0.02 0.18 0.25 -0.55 8.37 8.24 2f3vA3 LEU 25 HA 0.09 0.27 0.91 -0.75 4.35 4.87 2f3vA3 LEU 25 HB2 0.17 0.06 -0.16 -0.04 1.64 1.67 2f3vA3 LEU 25 HB3 0.02 -0.01 0.09 -0.04 1.64 1.69 2f3vA3 LEU 25 HG 0.12 0.05 -0.18 -0.04 1.64 1.60 2f3vA3 LEU 25 HD13 0.25 -0.03 -0.25 -0.04 0.93 0.86 2f3vA3 LEU 25 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 2f3vA3 MET 26 H 0.09 0.62 0.16 -0.55 8.47 8.80 2f3vA3 MET 26 HA 0.07 0.02 0.34 -0.75 4.52 4.20 2f3vA3 MET 26 HB2 0.05 0.07 0.11 -0.04 2.15 2.33 2f3vA3 MET 26 HB3 0.04 -0.03 -0.07 -0.04 2.03 1.93 2f3vA3 MET 26 HG2 0.04 -0.00 -0.11 -0.04 2.63 2.52 2f3vA3 MET 26 HG3 0.06 -0.06 -0.07 -0.04 2.56 2.45 2f3vA3 MET 26 HE3 0.03 -0.00 -0.06 -0.04 2.10 2.02 2f3vA3 TYR 27 H 0.14 0.57 0.22 -0.55 8.29 8.67 2f3vA3 TYR 27 HA -0.01 0.15 0.93 -0.75 4.56 4.88 2f3vA3 TYR 27 HB2 -0.03 -0.04 -0.17 -0.04 3.06 2.78 2f3vA3 TYR 27 HB3 0.01 0.10 0.10 -0.04 2.98 3.15 2f3vA3 TYR 27 HD2 -0.02 0.02 -0.19 -0.04 7.15 6.92 2f3vA3 TYR 27 HE2 -0.05 0.01 -0.11 -0.04 6.85 6.67 2f3vA3 LYS 28 H -0.47 0.23 0.10 -0.55 8.42 7.73 2f3vA3 LYS 28 HA -0.26 0.06 0.31 -0.75 4.32 3.67 2f3vA3 LYS 28 HB2 -0.56 -0.04 -0.22 -0.04 1.87 1.01 2f3vA3 LYS 28 HB3 -0.04 0.12 0.15 -0.04 1.79 1.98 2f3vA3 LYS 28 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 2f3vA3 LYS 28 HG3 -0.12 0.01 0.10 -0.04 1.46 1.40 2f3vA3 LYS 28 HD2 -0.13 0.01 0.01 -0.04 1.69 1.54 2f3vA3 LYS 28 HD3 -0.38 -0.01 0.03 -0.04 1.68 1.27 2f3vA3 LYS 28 HE2 -0.12 0.00 -0.03 -0.04 2.99 2.80 2f3vA3 LYS 28 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 2f3vA3 GLY 29 H -0.06 0.04 -0.45 -0.55 8.43 7.41 2f3vA3 GLY 29 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.63 2f3vA3 GLY 29 HA3 -0.02 0.09 0.37 -0.51 4.01 3.94 2f3vA3 GLN 30 H 0.04 0.33 -0.55 -0.55 8.47 7.75 2f3vA3 GLN 30 HA 0.05 0.17 0.86 -0.75 4.36 4.69 2f3vA3 GLN 30 HB2 0.10 0.11 -0.01 -0.04 2.15 2.31 2f3vA3 GLN 30 HB3 0.11 -0.03 -0.05 -0.04 2.02 2.01 2f3vA3 GLN 30 HG2 0.06 -0.04 0.04 -0.04 2.40 2.42 2f3vA3 GLN 30 HG3 0.04 0.12 -0.22 -0.04 2.39 2.29 2f3vA3 GLN 30 HE21 0.04 0.19 -0.04 -0.04 6.97 7.12 2f3vA3 GLN 30 HE22 0.05 -0.07 -0.01 -0.04 7.69 7.61 2f3vA3 PRO 31 HA 0.06 0.01 0.28 -0.51 4.44 4.28 2f3vA3 PRO 31 HB2 0.05 0.01 0.00 -0.04 2.28 2.30 2f3vA3 PRO 31 HB3 0.04 -0.03 -0.02 -0.04 2.02 1.97 2f3vA3 PRO 31 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 2f3vA3 PRO 31 HG3 0.04 0.03 -0.01 -0.04 2.03 2.05 2f3vA3 PRO 31 HD2 0.06 0.11 0.18 -0.04 3.68 3.98 2f3vA3 PRO 31 HD3 0.05 0.22 0.09 -0.04 3.65 3.97 2f3vA3 MET 32 H 0.02 0.21 0.26 -0.55 8.47 8.41 2f3vA3 MET 32 HA 0.11 0.14 0.89 -0.75 4.52 4.90 2f3vA3 MET 32 HB2 -0.10 0.04 0.27 -0.04 2.15 2.32 2f3vA3 MET 32 HB3 -0.24 -0.04 0.05 -0.04 2.03 1.75 2f3vA3 MET 32 HG2 0.15 0.29 -0.28 -0.04 2.63 2.76 2f3vA3 MET 32 HG3 0.17 -0.05 -0.02 -0.04 2.56 2.63 2f3vA3 MET 32 HE3 0.19 0.01 -0.06 -0.04 2.10 2.19 2f3vA3 THR 33 H 0.02 0.22 -0.02 -0.55 8.28 7.95 2f3vA3 THR 33 HA -0.18 0.57 0.77 -0.75 4.39 4.80 2f3vA3 THR 33 HB -0.03 -0.10 -0.21 -0.04 4.32 3.94 2f3vA3 THR 33 HG23 0.02 0.02 0.05 -0.04 1.22 1.26 2f3vA3 PHE 34 H -0.53 0.34 -0.05 -0.55 8.34 7.55 2f3vA3 PHE 34 HA -0.02 0.14 0.84 -0.75 4.62 4.83 2f3vA3 PHE 34 HB2 -0.06 -0.01 0.09 -0.04 3.15 3.12 2f3vA3 PHE 34 HB3 -0.01 0.21 0.13 -0.04 3.06 3.36 2f3vA3 PHE 34 HD2 0.10 0.03 -0.13 -0.04 7.28 7.23 2f3vA3 PHE 34 HE2 0.22 -0.01 -0.04 -0.04 7.38 7.51 2f3vA3 PHE 34 HZ 0.00 0.04 -0.03 -0.04 7.32 7.30 2f3vA3 ARG 35 H -0.00 0.31 0.06 -0.55 8.46 8.27 2f3vA3 ARG 35 HA -0.06 0.09 0.85 -0.75 4.34 4.45 2f3vA3 ARG 35 HB2 -0.28 0.02 -0.11 -0.04 1.90 1.49 2f3vA3 ARG 35 HB3 -0.16 -0.12 -0.06 -0.04 1.80 1.43 2f3vA3 ARG 35 HG2 -0.18 -0.01 -0.22 -0.04 1.67 1.22 2f3vA3 ARG 35 HG3 -0.22 -0.05 -0.01 -0.04 1.67 1.35 2f3vA3 ARG 35 HD2 -0.32 0.20 0.02 -0.04 3.22 3.09 2f3vA3 ARG 35 HD3 -0.43 -0.02 0.03 -0.04 3.22 2.76 2f3vA3 LEU 36 H -0.07 0.19 -0.41 -0.55 8.37 7.53 2f3vA3 LEU 36 HA -0.08 0.15 0.66 -0.75 4.35 4.34 2f3vA3 LEU 36 HB2 -0.05 0.00 -0.01 -0.04 1.64 1.54 2f3vA3 LEU 36 HB3 -0.05 0.12 -0.17 -0.04 1.64 1.50 2f3vA3 LEU 36 HG -0.08 0.04 -0.35 -0.04 1.64 1.21 2f3vA3 LEU 36 HD13 -0.05 0.14 0.03 -0.04 0.93 1.01 2f3vA3 LEU 36 HD23 -0.03 0.06 -0.48 -0.04 0.89 0.40 2f3vA3 LEU 37 H -0.09 0.20 -0.16 -0.55 8.37 7.78 2f3vA3 LEU 37 HA -0.04 0.25 0.93 -0.75 4.35 4.72 2f3vA3 LEU 37 HB2 -0.02 -0.11 -0.02 -0.04 1.64 1.45 2f3vA3 LEU 37 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.56 2f3vA3 LEU 37 HG -0.02 0.07 -0.15 -0.04 1.64 1.50 2f3vA3 LEU 37 HD13 0.03 0.03 0.02 -0.04 0.93 0.97 2f3vA3 LEU 37 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.78 2f3vA3 LEU 38 H -0.04 0.30 0.05 -0.55 8.37 8.13 2f3vA3 LEU 38 HA -0.05 0.15 0.65 -0.75 4.35 4.34 2f3vA3 LEU 38 HB2 -0.04 0.06 0.01 -0.04 1.64 1.64 2f3vA3 LEU 38 HB3 -0.09 0.08 0.02 -0.04 1.64 1.61 2f3vA3 LEU 38 HG -0.05 0.03 -0.10 -0.04 1.64 1.47 2f3vA3 LEU 38 HD13 -0.08 0.05 -0.41 -0.04 0.93 0.45 2f3vA3 LEU 38 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.63 2f3vA3 VAL 39 H -0.01 0.19 0.11 -0.55 8.24 7.98 2f3vA3 VAL 39 HA -0.01 0.16 0.76 -0.75 4.13 4.29 2f3vA3 VAL 39 HB 0.00 0.06 -0.02 -0.04 2.12 2.12 2f3vA3 VAL 39 HG13 -0.00 0.00 -0.03 -0.04 0.97 0.90 2f3vA3 VAL 39 HG23 0.01 -0.03 0.08 -0.04 0.95 0.96 2f3vA3 ASP 40 H -0.00 0.20 0.16 -0.55 8.40 8.21 2f3vA3 ASP 40 HA -0.00 0.08 0.90 -0.75 4.63 4.86 2f3vA3 ASP 40 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 2f3vA3 ASP 40 HB3 -0.00 0.04 -0.06 -0.04 2.70 2.64 2f3vA3 THR 41 H 0.01 0.08 0.19 -0.55 8.28 8.01 2f3vA3 THR 41 HA 0.01 0.26 0.88 -0.75 4.39 4.78 2f3vA3 THR 41 HB 0.02 0.28 -0.00 -0.04 4.32 4.58 2f3vA3 THR 41 HG23 0.01 0.04 -0.14 -0.04 1.22 1.08 2f3vA3 PRO 42 HA 0.01 0.05 0.45 -0.51 4.44 4.44 2f3vA3 PRO 42 HB2 0.01 -0.05 0.03 -0.04 2.28 2.23 2f3vA3 PRO 42 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2f3vA3 PRO 42 HG2 0.05 0.09 0.08 -0.04 2.03 2.21 2f3vA3 PRO 42 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 2f3vA3 PRO 42 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 2f3vA3 PRO 42 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 2f3vA3 GLU 43 H 0.01 0.12 0.11 -0.55 8.60 8.29 2f3vA3 GLU 43 HA 0.01 0.29 0.73 -0.75 4.29 4.58 2f3vA3 GLU 43 HB2 0.00 0.00 0.08 -0.04 2.09 2.14 2f3vA3 GLU 43 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 2f3vA3 GLU 43 HG2 0.01 0.05 0.08 -0.04 2.34 2.43 2f3vA3 GLU 43 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2f3vA3 THR 44 H 0.00 0.14 -0.52 -0.55 8.28 7.36 2f3vA3 THR 44 HA -0.02 0.15 0.89 -0.75 4.39 4.65 2f3vA3 THR 44 HB -0.04 0.02 0.00 -0.04 4.32 4.26 2f3vA3 THR 44 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 2f3vA3 LYS 45 H -0.05 0.19 0.03 -0.55 8.42 8.04 2f3vA3 LYS 45 HA -0.08 0.00 0.36 -0.75 4.32 3.84 2f3vA3 LYS 45 HB2 -0.16 -0.07 -0.26 -0.04 1.87 1.34 2f3vA3 LYS 45 HB3 -0.43 0.08 0.29 -0.04 1.79 1.69 2f3vA3 LYS 45 HG2 -0.40 0.01 -0.05 -0.04 1.46 0.98 2f3vA3 LYS 45 HG3 -0.14 -0.01 0.02 -0.04 1.46 1.29 2f3vA3 LYS 45 HD2 -0.14 -0.00 -0.04 -0.04 1.69 1.47 2f3vA3 LYS 45 HD3 -0.12 -0.00 -0.02 -0.04 1.68 1.50 2f3vA3 LYS 45 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 2f3vA3 LYS 45 HE3 -0.07 0.00 0.02 -0.04 2.99 2.90 2f3vA3 HIS 46 H -0.16 0.63 0.20 -0.55 8.41 8.55 2f3vA3 HIS 46 HA -0.00 0.10 0.60 -0.75 4.63 4.57 2f3vA3 HIS 46 HB2 -0.00 0.00 0.07 -0.04 3.26 3.29 2f3vA3 HIS 46 HB3 -0.00 0.07 0.02 -0.04 3.20 3.25 2f3vA3 HIS 46 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.95 2f3vA3 HIS 46 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.66 2f3vA3 PRO 47 HA 0.03 0.03 0.41 -0.51 4.44 4.39 2f3vA3 PRO 47 HB2 0.02 0.11 0.00 -0.04 2.28 2.37 2f3vA3 PRO 47 HB3 0.03 -0.00 0.08 -0.04 2.02 2.08 2f3vA3 PRO 47 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 2f3vA3 PRO 47 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 2f3vA3 PRO 47 HD2 0.10 0.05 0.19 -0.04 3.68 3.97 2f3vA3 PRO 47 HD3 0.09 0.18 0.21 -0.04 3.65 4.09 2f3vA3 LYS 48 H 0.02 0.05 0.11 -0.55 8.42 8.04 2f3vA3 LYS 48 HA 0.02 0.10 0.35 -0.75 4.32 4.03 2f3vA3 LYS 48 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2f3vA3 LYS 48 HB3 0.01 -0.20 0.07 -0.04 1.79 1.64 2f3vA3 LYS 48 HG2 0.01 0.06 0.01 -0.04 1.46 1.49 2f3vA3 LYS 48 HG3 0.01 0.17 -0.26 -0.04 1.46 1.35 2f3vA3 LYS 48 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2f3vA3 LYS 48 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2f3vA3 LYS 48 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 2f3vA3 LYS 48 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2f3vA3 LYS 49 H 0.01 0.03 0.12 -0.55 8.42 8.03 2f3vA3 LYS 49 HA 0.01 0.13 0.44 -0.75 4.32 4.15 2f3vA3 LYS 49 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.96 2f3vA3 LYS 49 HB3 -0.00 0.14 -0.12 -0.04 1.79 1.77 2f3vA3 LYS 49 HG2 -0.01 0.07 -0.10 -0.04 1.46 1.37 2f3vA3 LYS 49 HG3 0.00 -0.08 -0.08 -0.04 1.46 1.26 2f3vA3 LYS 49 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 2f3vA3 LYS 49 HD3 0.00 -0.01 -0.17 -0.04 1.68 1.45 2f3vA3 LYS 49 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 2f3vA3 LYS 49 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 2f3vA3 GLY 50 H 0.01 -0.03 0.08 -0.55 8.43 7.95 2f3vA3 GLY 50 HA2 0.02 0.21 0.89 -0.51 4.01 4.63 2f3vA3 GLY 50 HA3 0.01 0.14 0.26 -0.51 4.01 3.91 2f3vA3 VAL 51 H 0.01 -0.02 0.10 -0.55 8.24 7.79 2f3vA3 VAL 51 HA 0.02 0.19 0.86 -0.75 4.13 4.44 2f3vA3 VAL 51 HB 0.00 -0.04 0.22 -0.04 2.12 2.26 2f3vA3 VAL 51 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 2f3vA3 VAL 51 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.84 2f3vA3 GLU 52 H 0.11 0.31 -0.05 -0.55 8.60 8.43 2f3vA3 GLU 52 HA 0.04 0.18 0.82 -0.75 4.29 4.58 2f3vA3 GLU 52 HB2 0.06 0.04 -0.15 -0.04 2.09 2.00 2f3vA3 GLU 52 HB3 0.04 0.04 -0.22 -0.04 1.99 1.80 2f3vA3 GLU 52 HG2 0.02 0.02 -0.04 -0.04 2.34 2.29 2f3vA3 GLU 52 HG3 0.01 0.02 -0.16 -0.04 2.34 2.17 2f3vA3 LYS 53 H 0.04 0.16 0.08 -0.55 8.42 8.14 2f3vA3 LYS 53 HA 0.07 0.11 0.47 -0.75 4.32 4.21 2f3vA3 LYS 53 HB2 0.02 0.02 0.19 -0.04 1.87 2.06 2f3vA3 LYS 53 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 2f3vA3 LYS 53 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 2f3vA3 LYS 53 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 2f3vA3 LYS 53 HD2 0.01 0.08 -0.04 -0.04 1.69 1.69 2f3vA3 LYS 53 HD3 0.01 -0.02 0.03 -0.04 1.68 1.67 2f3vA3 LYS 53 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2f3vA3 LYS 53 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2f3vA3 TYR 54 H 0.27 0.34 0.31 -0.55 8.29 8.66 2f3vA3 TYR 54 HA -0.02 0.09 0.32 -0.75 4.56 4.20 2f3vA3 TYR 54 HB2 -0.04 0.03 0.16 -0.04 3.06 3.18 2f3vA3 TYR 54 HB3 -0.03 -0.21 0.01 -0.04 2.98 2.71 2f3vA3 TYR 54 HD2 -0.04 0.09 0.01 -0.04 7.15 7.17 2f3vA3 TYR 54 HE2 -0.05 0.02 0.02 -0.04 6.85 6.79 2f3vA3 GLY 55 H 0.09 0.04 -0.28 -0.55 8.43 7.74 2f3vA3 GLY 55 HA2 0.03 0.03 0.25 -0.51 4.01 3.81 2f3vA3 GLY 55 HA3 0.03 0.21 0.45 -0.51 4.01 4.18 2f3vA3 PRO 56 HA 0.03 0.04 0.34 -0.51 4.44 4.34 2f3vA3 PRO 56 HB2 0.02 0.08 -0.01 -0.04 2.28 2.32 2f3vA3 PRO 56 HB3 0.02 0.05 0.09 -0.04 2.02 2.15 2f3vA3 PRO 56 HG2 0.01 0.09 0.09 -0.04 2.03 2.17 2f3vA3 PRO 56 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2f3vA3 PRO 56 HD2 0.01 0.21 0.24 -0.04 3.68 4.10 2f3vA3 PRO 56 HD3 0.01 0.10 0.21 -0.04 3.65 3.93 2f3vA3 GLU 57 H 0.04 0.29 -0.56 -0.55 8.60 7.83 2f3vA3 GLU 57 HA 0.06 0.07 0.33 -0.75 4.29 4.00 2f3vA3 GLU 57 HB2 0.03 0.23 0.06 -0.04 2.09 2.37 2f3vA3 GLU 57 HB3 0.05 -0.01 -0.05 -0.04 1.99 1.94 2f3vA3 GLU 57 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2f3vA3 GLU 57 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 2f3vA3 ALA 58 H 0.15 0.26 -0.27 -0.55 8.40 7.99 2f3vA3 ALA 58 HA 0.10 0.09 0.40 -0.75 4.34 4.17 2f3vA3 ALA 58 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2f3vA3 SER 59 H 0.04 0.26 -0.16 -0.55 8.46 8.05 2f3vA3 SER 59 HA -0.02 0.02 0.44 -0.75 4.49 4.18 2f3vA3 SER 59 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 2f3vA3 SER 59 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2f3vA3 ALA 60 H 0.08 0.55 -0.39 -0.55 8.40 8.09 2f3vA3 ALA 60 HA 0.07 -0.00 0.40 -0.75 4.34 4.05 2f3vA3 ALA 60 HB3 0.07 0.02 0.09 -0.04 1.41 1.54 2f3vA3 PHE 61 H 0.21 0.41 -0.31 -0.55 8.34 8.10 2f3vA3 PHE 61 HA 0.04 0.08 0.53 -0.75 4.62 4.52 2f3vA3 PHE 61 HB2 0.04 0.06 0.17 -0.04 3.15 3.38 2f3vA3 PHE 61 HB3 0.01 0.06 0.16 -0.04 3.06 3.25 2f3vA3 PHE 61 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.18 2f3vA3 PHE 61 HE2 0.03 0.04 0.05 -0.04 7.38 7.46 2f3vA3 PHE 61 HZ 0.02 0.28 0.16 -0.04 7.32 7.73 2f3vA3 THR 62 H 0.18 0.35 -0.07 -0.55 8.28 8.19 2f3vA3 THR 62 HA 0.27 -0.01 0.63 -0.75 4.39 4.52 2f3vA3 THR 62 HB -0.15 0.01 0.02 -0.04 4.32 4.16 2f3vA3 THR 62 HG23 -0.11 -0.00 0.02 -0.04 1.22 1.09 2f3vA3 LYS 63 H 0.14 0.75 0.08 -0.55 8.42 8.84 2f3vA3 LYS 63 HA 0.30 0.02 0.33 -0.75 4.32 4.21 2f3vA3 LYS 63 HB2 0.11 0.17 0.15 -0.04 1.87 2.26 2f3vA3 LYS 63 HB3 0.08 0.04 -0.02 -0.04 1.79 1.85 2f3vA3 LYS 63 HG2 0.15 -0.01 0.11 -0.04 1.46 1.66 2f3vA3 LYS 63 HG3 0.10 -0.04 0.02 -0.04 1.46 1.50 2f3vA3 LYS 63 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.67 2f3vA3 LYS 63 HD3 0.05 0.02 -0.06 -0.04 1.68 1.65 2f3vA3 LYS 63 HE2 0.04 0.03 -0.02 -0.04 2.99 2.99 2f3vA3 LYS 63 HE3 0.06 -0.01 0.11 -0.04 2.99 3.12 2f3vA3 LYS 64 H 0.06 0.10 -0.98 -0.55 8.42 7.04 2f3vA3 LYS 64 HA 0.00 0.12 0.69 -0.75 4.32 4.37 2f3vA3 LYS 64 HB2 -0.04 0.36 0.17 -0.04 1.87 2.32 2f3vA3 LYS 64 HB3 -0.13 -0.03 0.11 -0.04 1.79 1.70 2f3vA3 LYS 64 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 2f3vA3 LYS 64 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 2f3vA3 LYS 64 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 2f3vA3 LYS 64 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2f3vA3 LYS 64 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.85 2f3vA3 LYS 64 HE3 -0.10 0.00 -0.13 -0.04 2.99 2.73 2f3vA3 MET 65 H -0.08 0.40 0.16 -0.55 8.47 8.41 2f3vA3 MET 65 HA -0.04 0.13 0.75 -0.75 4.52 4.61 2f3vA3 MET 65 HB2 -0.17 0.09 0.25 -0.04 2.15 2.28 2f3vA3 MET 65 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.93 2f3vA3 MET 65 HG2 -0.11 0.01 -0.02 -0.04 2.63 2.46 2f3vA3 MET 65 HG3 -0.32 0.04 0.06 -0.04 2.56 2.30 2f3vA3 MET 65 HE3 -0.15 0.01 0.01 -0.04 2.10 1.92 2f3vA3 TRP 66 H 0.23 0.12 0.32 -0.55 7.97 8.09 2f3vA3 TRP 66 HA 0.03 0.04 0.46 -0.75 4.62 4.40 2f3vA3 TRP 66 HB2 0.06 -0.04 0.19 -0.04 3.23 3.40 2f3vA3 TRP 66 HB3 0.04 -0.09 0.21 -0.04 3.23 3.34 2f3vA3 TRP 66 HD1 0.07 0.11 0.08 -0.04 7.22 7.44 2f3vA3 TRP 66 HE1 0.05 -0.15 -0.01 -0.04 10.20 10.05 2f3vA3 TRP 66 HE3 0.02 0.01 -0.48 -0.04 7.59 7.10 2f3vA3 TRP 66 HZ2 0.02 -0.06 -0.40 -0.04 7.44 6.96 2f3vA3 TRP 66 HZ3 0.01 -0.02 -0.11 -0.04 7.13 6.98 2f3vA3 TRP 66 HH2 0.01 0.23 -0.09 -0.04 7.19 7.30 2f3vA3 GLU 67 H 0.19 0.45 -0.37 -0.55 8.60 8.32 2f3vA3 GLU 67 HA -0.53 0.04 0.44 -0.75 4.29 3.49 2f3vA3 GLU 67 HB2 0.17 -0.13 0.09 -0.04 2.09 2.18 2f3vA3 GLU 67 HB3 -0.00 0.10 -0.03 -0.04 1.99 2.02 2f3vA3 GLU 67 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.22 2f3vA3 GLU 67 HG3 0.20 -0.11 0.03 -0.04 2.34 2.42 2f3vA3 ASN 68 H -0.05 0.19 -0.28 -0.55 8.53 7.85 2f3vA3 ASN 68 HA -0.08 0.05 0.54 -0.75 4.76 4.51 2f3vA3 ASN 68 HB2 -0.04 0.20 0.19 -0.04 2.88 3.19 2f3vA3 ASN 68 HB3 -0.04 -0.03 0.02 -0.04 2.79 2.70 2f3vA3 ASN 68 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.97 2f3vA3 ASN 68 HD22 -0.03 -0.06 0.03 -0.04 7.74 7.65 2f3vA3 ALA 69 H -0.08 0.60 -0.12 -0.55 8.40 8.25 2f3vA3 ALA 69 HA -0.06 0.09 0.87 -0.75 4.34 4.49 2f3vA3 ALA 69 HB3 -0.02 -0.04 -0.01 -0.04 1.41 1.30 2f3vA3 LYS 70 H -0.04 0.13 0.07 -0.55 8.42 8.02 2f3vA3 LYS 70 HA -0.15 0.25 0.86 -0.75 4.32 4.53 2f3vA3 LYS 70 HB2 -0.03 -0.04 0.22 -0.04 1.87 1.98 2f3vA3 LYS 70 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.74 2f3vA3 LYS 70 HG2 -0.10 0.02 -0.15 -0.04 1.46 1.19 2f3vA3 LYS 70 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.34 2f3vA3 LYS 70 HD2 -0.19 -0.00 -0.03 -0.04 1.69 1.43 2f3vA3 LYS 70 HD3 -0.19 0.14 -0.16 -0.04 1.68 1.43 2f3vA3 LYS 70 HE2 -0.07 -0.05 0.00 -0.04 2.99 2.83 2f3vA3 LYS 70 HE3 -0.11 -0.01 -0.00 -0.04 2.99 2.83 2f3vA3 LYS 71 H 0.06 0.40 -0.04 -0.55 8.42 8.28 2f3vA3 LYS 71 HA 0.25 0.15 0.77 -0.75 4.32 4.73 2f3vA3 LYS 71 HB2 0.21 -0.19 -0.12 -0.04 1.87 1.73 2f3vA3 LYS 71 HB3 0.12 0.10 -0.17 -0.04 1.79 1.80 2f3vA3 LYS 71 HG2 0.25 0.14 0.17 -0.04 1.46 1.98 2f3vA3 LYS 71 HG3 0.13 -0.19 0.05 -0.04 1.46 1.41 2f3vA3 LYS 71 HD2 0.05 -0.06 -0.45 -0.04 1.69 1.19 2f3vA3 LYS 71 HD3 0.08 0.26 -0.29 -0.04 1.68 1.69 2f3vA3 LYS 71 HE2 0.03 -0.08 -0.11 -0.04 2.99 2.79 2f3vA3 LYS 71 HE3 0.02 0.09 -0.13 -0.04 2.99 2.92 2f3vA3 ILE 72 H 0.18 0.28 0.01 -0.55 8.25 8.18 2f3vA3 ILE 72 HA 0.34 0.17 0.89 -0.75 4.18 4.83 2f3vA3 ILE 72 HB 0.21 -0.05 -0.06 -0.04 1.89 1.95 2f3vA3 ILE 72 HG12 0.09 0.02 -0.01 -0.04 1.49 1.56 2f3vA3 ILE 72 HG13 0.15 -0.10 -0.08 -0.04 1.21 1.13 2f3vA3 ILE 72 HG23 0.47 0.11 -0.04 -0.04 0.93 1.43 2f3vA3 ILE 72 HD13 0.10 0.04 -0.23 -0.04 0.88 0.74 2f3vA3 GLU 73 H 0.20 0.25 0.13 -0.55 8.60 8.63 2f3vA3 GLU 73 HA -0.14 0.11 0.41 -0.75 4.29 3.92 2f3vA3 GLU 73 HB2 -1.68 -0.07 -0.48 -0.04 2.09 -0.19 2f3vA3 GLU 73 HB3 -0.50 0.12 -0.18 -0.04 1.99 1.40 2f3vA3 GLU 73 HG2 -0.22 -0.02 -0.48 -0.04 2.34 1.58 2f3vA3 GLU 73 HG3 -0.47 0.07 -0.06 -0.04 2.34 1.85 2f3vA3 VAL 74 H -0.15 0.17 0.08 -0.55 8.24 7.79 2f3vA3 VAL 74 HA -0.03 0.05 0.84 -0.75 4.13 4.23 2f3vA3 VAL 74 HB -0.26 0.23 0.20 -0.04 2.12 2.25 2f3vA3 VAL 74 HG13 -0.70 -0.01 0.02 -0.04 0.97 0.23 2f3vA3 VAL 74 HG23 -0.45 0.02 -0.00 -0.04 0.95 0.48 2f3vA3 GLU 75 H 0.14 -0.02 0.21 -0.55 8.60 8.37 2f3vA3 GLU 75 HA 0.04 0.27 0.81 -0.75 4.29 4.65 2f3vA3 GLU 75 HB2 0.19 -0.10 -0.15 -0.04 2.09 1.99 2f3vA3 GLU 75 HB3 0.14 0.04 0.02 -0.04 1.99 2.15 2f3vA3 GLU 75 HG2 0.15 0.07 -0.00 -0.04 2.34 2.52 2f3vA3 GLU 75 HG3 0.13 0.03 0.02 -0.04 2.34 2.48 2f3vA3 PHE 76 H -0.04 -0.12 0.09 -0.55 8.34 7.72 2f3vA3 PHE 76 HA 0.05 0.20 0.77 -0.75 4.62 4.89 2f3vA3 PHE 76 HB2 0.07 -0.03 -0.07 -0.04 3.15 3.08 2f3vA3 PHE 76 HB3 0.14 0.40 -0.29 -0.04 3.06 3.27 2f3vA3 PHE 76 HD2 0.23 -0.07 -0.54 -0.04 7.28 6.86 2f3vA3 PHE 76 HE2 0.20 -0.01 -0.00 -0.04 7.38 7.52 2f3vA3 PHE 76 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 2f3vA3 ASP 77 H 0.18 0.23 0.09 -0.55 8.40 8.36 2f3vA3 ASP 77 HA 0.02 0.08 0.80 -0.75 4.63 4.78 2f3vA3 ASP 77 HB2 0.02 0.06 -0.07 -0.04 2.71 2.67 2f3vA3 ASP 77 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 2f3vA3 LYS 78 H 0.26 0.20 -0.03 -0.55 8.42 8.30 2f3vA3 LYS 78 HA 0.10 0.15 0.56 -0.75 4.32 4.37 2f3vA3 LYS 78 HB2 0.28 0.01 0.05 -0.04 1.87 2.17 2f3vA3 LYS 78 HB3 0.19 -0.05 0.15 -0.04 1.79 2.04 2f3vA3 LYS 78 HG2 -0.00 0.05 -0.10 -0.04 1.46 1.37 2f3vA3 LYS 78 HG3 0.00 -0.08 -0.10 -0.04 1.46 1.25 2f3vA3 LYS 78 HD2 -0.11 -0.02 0.06 -0.04 1.69 1.58 2f3vA3 LYS 78 HD3 -0.21 0.03 0.09 -0.04 1.68 1.55 2f3vA3 LYS 78 HE2 -0.15 0.08 0.09 -0.04 2.99 2.98 2f3vA3 LYS 78 HE3 -0.07 -0.18 0.03 -0.04 2.99 2.73 2f3vA3 GLY 79 H 0.06 0.12 0.04 -0.55 8.43 8.10 2f3vA3 GLY 79 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 2f3vA3 GLY 79 HA3 0.01 0.21 0.65 -0.51 4.01 4.36 2f3vA3 GLN 80 H 0.01 0.01 -0.62 -0.55 8.47 7.32 2f3vA3 GLN 80 HA -0.01 0.19 0.48 -0.75 4.36 4.26 2f3vA3 GLN 80 HB2 -0.01 0.07 0.03 -0.04 2.15 2.20 2f3vA3 GLN 80 HB3 -0.02 -0.21 0.12 -0.04 2.02 1.87 2f3vA3 GLN 80 HG2 -0.02 0.00 0.05 -0.04 2.40 2.40 2f3vA3 GLN 80 HG3 -0.01 0.06 0.06 -0.04 2.39 2.46 2f3vA3 GLN 80 HE21 -0.01 0.00 -0.10 -0.04 6.97 6.82 2f3vA3 GLN 80 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 2f3vA3 ARG 81 H -0.02 0.15 0.08 -0.55 8.46 8.13 2f3vA3 ARG 81 HA -0.02 0.25 0.81 -0.75 4.34 4.64 2f3vA3 ARG 81 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.88 2f3vA3 ARG 81 HB3 -0.02 -0.01 0.15 -0.04 1.80 1.87 2f3vA3 ARG 81 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 2f3vA3 ARG 81 HG3 -0.01 0.09 -0.14 -0.04 1.67 1.57 2f3vA3 ARG 81 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.17 2f3vA3 ARG 81 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2f3vA3 THR 82 H -0.04 0.08 -0.17 -0.55 8.28 7.59 2f3vA3 THR 82 HA -0.01 0.11 0.80 -0.75 4.39 4.53 2f3vA3 THR 82 HB -0.03 -0.04 -0.53 -0.04 4.32 3.68 2f3vA3 THR 82 HG23 0.00 0.10 -0.14 -0.04 1.22 1.15 2f3vA3 ASP 83 H -0.04 0.01 0.01 -0.55 8.40 7.83 2f3vA3 ASP 83 HA -0.70 0.23 0.84 -0.75 4.63 4.24 2f3vA3 ASP 83 HB2 -0.07 -0.03 0.05 -0.04 2.71 2.61 2f3vA3 ASP 83 HB3 -0.90 0.05 -0.01 -0.04 2.70 1.80 2f3vA3 LYS 84 H 0.07 -0.02 0.15 -0.55 8.42 8.07 2f3vA3 LYS 84 HA 0.13 0.28 0.89 -0.75 4.32 4.86 2f3vA3 LYS 84 HB2 0.17 0.00 0.10 -0.04 1.87 2.11 2f3vA3 LYS 84 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 2f3vA3 LYS 84 HG2 0.23 0.00 -0.01 -0.04 1.46 1.63 2f3vA3 LYS 84 HG3 0.40 -0.07 -0.23 -0.04 1.46 1.52 2f3vA3 LYS 84 HD2 0.23 0.10 0.05 -0.04 1.69 2.03 2f3vA3 LYS 84 HD3 0.17 0.00 0.02 -0.04 1.68 1.83 2f3vA3 LYS 84 HE2 0.09 -0.06 -0.00 -0.04 2.99 2.97 2f3vA3 LYS 84 HE3 0.11 0.18 -0.02 -0.04 2.99 3.21 2f3vA3 TYR 85 H 0.24 -0.10 0.08 -0.55 8.29 7.96 2f3vA3 TYR 85 HA 0.00 0.21 0.61 -0.75 4.56 4.63 2f3vA3 TYR 85 HB2 -0.01 -0.04 0.18 -0.04 3.06 3.15 2f3vA3 TYR 85 HB3 -0.01 0.08 0.22 -0.04 2.98 3.23 2f3vA3 TYR 85 HD2 0.01 -0.06 0.05 -0.04 7.15 7.10 2f3vA3 TYR 85 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 2f3vA3 GLY 86 H -0.00 0.22 -0.77 -0.55 8.43 7.33 2f3vA3 GLY 86 HA2 -0.01 0.09 0.16 -0.51 4.01 3.74 2f3vA3 GLY 86 HA3 0.01 0.19 0.80 -0.51 4.01 4.49 2f3vA3 ARG 87 H -0.03 0.02 -0.17 -0.55 8.46 7.74 2f3vA3 ARG 87 HA -0.17 0.05 0.21 -0.75 4.34 3.67 2f3vA3 ARG 87 HB2 0.03 -0.03 -0.01 -0.04 1.90 1.85 2f3vA3 ARG 87 HB3 0.05 0.36 0.17 -0.04 1.80 2.34 2f3vA3 ARG 87 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 2f3vA3 ARG 87 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 2f3vA3 ARG 87 HD2 0.02 -0.06 0.12 -0.04 3.22 3.26 2f3vA3 ARG 87 HD3 -0.00 -0.01 0.07 -0.04 3.22 3.23 2f3vA3 GLY 88 H -0.20 0.01 0.22 -0.55 8.43 7.91 2f3vA3 GLY 88 HA2 -0.08 0.22 0.90 -0.51 4.01 4.54 2f3vA3 GLY 88 HA3 -0.09 0.02 0.29 -0.51 4.01 3.72 2f3vA3 LEU 89 H -0.34 -0.04 0.19 -0.55 8.37 7.63 2f3vA3 LEU 89 HA -0.15 0.29 0.89 -0.75 4.35 4.62 2f3vA3 LEU 89 HB2 -0.42 -0.06 0.04 -0.04 1.64 1.16 2f3vA3 LEU 89 HB3 -0.45 -0.04 -0.14 -0.04 1.64 0.97 2f3vA3 LEU 89 HG -0.01 0.08 0.02 -0.04 1.64 1.69 2f3vA3 LEU 89 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 2f3vA3 LEU 89 HD23 0.23 0.03 -0.27 -0.04 0.89 0.84 2f3vA3 ALA 90 H -0.04 0.24 0.08 -0.55 8.40 8.13 2f3vA3 ALA 90 HA 0.04 0.31 0.98 -0.75 4.34 4.91 2f3vA3 ALA 90 HB3 -0.06 0.01 -0.27 -0.04 1.41 1.05 2f3vA3 TYR 91 H 0.07 0.28 0.24 -0.55 8.29 8.33 2f3vA3 TYR 91 HA 0.22 0.14 0.96 -0.75 4.56 5.12 2f3vA3 TYR 91 HB2 0.11 0.10 0.24 -0.04 3.06 3.47 2f3vA3 TYR 91 HB3 0.30 -0.10 0.13 -0.04 2.98 3.27 2f3vA3 TYR 91 HD2 0.37 0.13 0.05 -0.04 7.15 7.65 2f3vA3 TYR 91 HE2 -0.14 0.03 0.03 -0.04 6.85 6.72 2f3vA3 ILE 92 H 0.20 0.18 0.05 -0.55 8.25 8.12 2f3vA3 ILE 92 HA 0.03 0.11 0.69 -0.75 4.18 4.26 2f3vA3 ILE 92 HB -0.05 0.05 -0.24 -0.04 1.89 1.60 2f3vA3 ILE 92 HG12 0.00 -0.03 -0.25 -0.04 1.49 1.17 2f3vA3 ILE 92 HG13 0.03 0.04 -0.14 -0.04 1.21 1.10 2f3vA3 ILE 92 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.88 2f3vA3 ILE 92 HD13 -0.10 0.00 -0.09 -0.04 0.88 0.65 2f3vA3 TYR 93 H 0.25 0.20 0.08 -0.55 8.29 8.27 2f3vA3 TYR 93 HA 0.09 0.18 0.74 -0.75 4.56 4.82 2f3vA3 TYR 93 HB2 0.14 -0.03 -0.07 -0.04 3.06 3.06 2f3vA3 TYR 93 HB3 0.15 0.12 -0.17 -0.04 2.98 3.04 2f3vA3 TYR 93 HD2 0.09 -0.04 -0.45 -0.04 7.15 6.71 2f3vA3 TYR 93 HE2 0.05 0.10 -0.09 -0.04 6.85 6.87 2f3vA3 ALA 94 H -0.25 0.20 -0.34 -0.55 8.40 7.46 2f3vA3 ALA 94 HA 0.07 0.20 0.76 -0.75 4.34 4.62 2f3vA3 ALA 94 HB3 0.11 0.03 -0.05 -0.04 1.41 1.46 2f3vA3 ASP 95 H -0.05 0.18 -0.13 -0.55 8.40 7.86 2f3vA3 ASP 95 HA -0.04 0.04 0.24 -0.75 4.63 4.12 2f3vA3 ASP 95 HB2 -0.01 -0.00 -0.07 -0.04 2.71 2.59 2f3vA3 ASP 95 HB3 -0.03 0.19 -0.04 -0.04 2.70 2.78 2f3vA3 GLY 96 H -0.70 0.02 -0.29 -0.55 8.43 6.92 2f3vA3 GLY 96 HA2 -0.16 -0.01 0.27 -0.51 4.01 3.60 2f3vA3 GLY 96 HA3 -0.08 0.16 0.47 -0.51 4.01 4.04 2f3vA3 LYS 97 H -0.12 0.67 -0.21 -0.55 8.42 8.21 2f3vA3 LYS 97 HA -0.06 0.10 0.89 -0.75 4.32 4.49 2f3vA3 LYS 97 HB2 -0.03 0.05 0.10 -0.04 1.87 1.96 2f3vA3 LYS 97 HB3 -0.01 0.01 -0.09 -0.04 1.79 1.65 2f3vA3 LYS 97 HG2 -0.00 0.04 -0.11 -0.04 1.46 1.35 2f3vA3 LYS 97 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.30 2f3vA3 LYS 97 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2f3vA3 LYS 97 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 2f3vA3 LYS 97 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2f3vA3 LYS 97 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2f3vA3 MET 98 H -0.03 0.16 0.06 -0.55 8.47 8.12 2f3vA3 MET 98 HA -0.00 0.03 0.45 -0.75 4.52 4.25 2f3vA3 MET 98 HB2 0.00 -0.03 -0.08 -0.04 2.15 2.00 2f3vA3 MET 98 HB3 0.02 0.15 0.03 -0.04 2.03 2.19 2f3vA3 MET 98 HG2 0.03 0.01 0.14 -0.04 2.63 2.77 2f3vA3 MET 98 HG3 0.01 -0.02 0.18 -0.04 2.56 2.69 2f3vA3 MET 98 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 2f3vA3 VAL 99 H 0.06 0.28 0.19 -0.55 8.24 8.23 2f3vA3 VAL 99 HA 0.01 0.11 0.88 -0.75 4.13 4.37 2f3vA3 VAL 99 HB 0.05 -0.04 -0.18 -0.04 2.12 1.91 2f3vA3 VAL 99 HG13 0.02 0.07 -0.25 -0.04 0.97 0.77 2f3vA3 VAL 99 HG23 0.08 0.02 0.01 -0.04 0.95 1.02 2f3vA3 ASN 100 H -0.02 0.13 0.07 -0.55 8.53 8.17 2f3vA3 ASN 100 HA -0.26 0.17 0.70 -0.75 4.76 4.62 2f3vA3 ASN 100 HB2 -0.11 0.01 0.06 -0.04 2.88 2.79 2f3vA3 ASN 100 HB3 -0.06 0.00 0.04 -0.04 2.79 2.74 2f3vA3 ASN 100 HD21 -0.61 0.00 -0.08 -0.04 7.03 6.31 2f3vA3 ASN 100 HD22 -0.55 -0.02 -0.02 -0.04 7.74 7.11 2f3vA3 GLU 101 H 0.01 0.07 0.06 -0.55 8.60 8.19 2f3vA3 GLU 101 HA 0.07 0.20 0.92 -0.75 4.29 4.73 2f3vA3 GLU 101 HB2 0.02 0.01 -0.04 -0.04 2.09 2.04 2f3vA3 GLU 101 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 2f3vA3 GLU 101 HG2 0.02 -0.04 -0.11 -0.04 2.34 2.16 2f3vA3 GLU 101 HG3 0.03 0.14 -0.25 -0.04 2.34 2.22 2f3vA3 ALA 102 H 0.07 0.19 0.04 -0.55 8.40 8.15 2f3vA3 ALA 102 HA 0.04 0.06 0.48 -0.75 4.34 4.17 2f3vA3 ALA 102 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 2f3vA3 LEU 103 H 0.02 0.22 0.21 -0.55 8.37 8.27 2f3vA3 LEU 103 HA 0.01 0.14 0.83 -0.75 4.35 4.58 2f3vA3 LEU 103 HB2 0.01 0.06 0.04 -0.04 1.64 1.72 2f3vA3 LEU 103 HB3 0.01 -0.07 0.03 -0.04 1.64 1.56 2f3vA3 LEU 103 HG 0.01 0.04 -0.05 -0.04 1.64 1.59 2f3vA3 LEU 103 HD13 0.01 0.03 -0.28 -0.04 0.93 0.65 2f3vA3 LEU 103 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2f3vA3 VAL 104 H 0.01 0.05 0.09 -0.55 8.24 7.83 2f3vA3 VAL 104 HA 0.01 -0.17 0.39 -0.75 4.13 3.60 2f3vA3 VAL 104 HB 0.01 0.26 0.21 -0.04 2.12 2.56 2f3vA3 VAL 104 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 2f3vA3 VAL 104 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.74 2f3vA3 ARG 105 H 0.01 -0.20 0.08 -0.55 8.46 7.79 2f3vA3 ARG 105 HA 0.01 0.32 0.82 -0.75 4.34 4.73 2f3vA3 ARG 105 HB2 0.01 0.11 -0.25 -0.04 1.90 1.72 2f3vA3 ARG 105 HB3 0.01 -0.19 0.08 -0.04 1.80 1.66 2f3vA3 ARG 105 HG2 0.00 -0.01 -0.19 -0.04 1.67 1.43 2f3vA3 ARG 105 HG3 0.00 0.07 -0.02 -0.04 1.67 1.68 2f3vA3 ARG 105 HD2 0.01 0.04 -0.07 -0.04 3.22 3.16 2f3vA3 ARG 105 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 2f3vA3 GLN 106 H 0.00 -0.03 0.19 -0.55 8.47 8.08 2f3vA3 GLN 106 HA 0.00 0.28 0.77 -0.75 4.36 4.66 2f3vA3 GLN 106 HB2 0.00 0.01 0.07 -0.04 2.15 2.20 2f3vA3 GLN 106 HB3 0.00 -0.07 0.03 -0.04 2.02 1.94 2f3vA3 GLN 106 HG2 0.00 0.05 0.06 -0.04 2.40 2.47 2f3vA3 GLN 106 HG3 0.00 0.01 -0.01 -0.04 2.39 2.36 2f3vA3 GLN 106 HE21 0.00 -0.05 -0.18 -0.04 6.97 6.70 2f3vA3 GLN 106 HE22 0.00 0.06 -0.20 -0.04 7.69 7.51 2f3vA3 GLY 107 H 0.00 -0.26 0.16 -0.55 8.43 7.78 2f3vA3 GLY 107 HA2 0.00 -0.02 0.25 -0.51 4.01 3.73 2f3vA3 GLY 107 HA3 0.00 0.35 0.92 -0.51 4.01 4.77 2f3vA3 LEU 108 H 0.00 -0.19 0.20 -0.55 8.37 7.83 2f3vA3 LEU 108 HA 0.00 0.21 0.64 -0.75 4.35 4.45 2f3vA3 LEU 108 HB2 0.00 -0.06 0.09 -0.04 1.64 1.63 2f3vA3 LEU 108 HB3 0.00 -0.06 0.10 -0.04 1.64 1.64 2f3vA3 LEU 108 HG 0.00 0.14 0.08 -0.04 1.64 1.82 2f3vA3 LEU 108 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2f3vA3 LEU 108 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2f3vA3 ALA 109 H 0.00 -0.22 0.00 -0.55 8.40 7.64 2f3vA3 ALA 109 HA 0.00 -0.06 0.33 -0.75 4.34 3.85 2f3vA3 ALA 109 HB3 0.00 0.07 -0.06 -0.04 1.41 1.38 2f3vA3 LYS 110 H 0.00 0.08 0.05 -0.55 8.42 8.00 2f3vA3 LYS 110 HA 0.00 0.22 0.53 -0.75 4.32 4.33 2f3vA3 LYS 110 HB2 0.00 -0.06 0.06 -0.04 1.87 1.83 2f3vA3 LYS 110 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2f3vA3 LYS 110 HG2 0.00 0.02 0.02 -0.04 1.46 1.47 2f3vA3 LYS 110 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 2f3vA3 LYS 110 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2f3vA3 LYS 110 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 2f3vA3 LYS 110 HE2 0.00 0.01 -0.13 -0.04 2.99 2.84 2f3vA3 LYS 110 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85