============================================================================= 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 14.404 5.077 -5.014 -99.200 -91.000 TYR 27 0.840 9.368 6.492 4.508 -99.200 -91.000 PHE 34 1.000 2.348 5.273 4.337 -99.200 -91.000 HIS 46 0.900 -13.924 4.848 -14.669 -99.200 -91.000 TYR 54 0.840 -16.061 -5.369 3.497 -99.200 -91.000 PHE 61 1.000 -8.455 -9.479 -0.133 -99.200 -91.000 TRP 66 1.040 1.080 -6.107 7.225 -99.200 -91.000 TRP6 66 1.020 0.054 -5.659 9.301 -99.200 -91.000 PHE 76 1.000 2.958 4.244 -6.670 -99.200 -91.000 TYR 85 0.840 0.348 19.646 11.296 -99.200 -91.000 TYR 91 0.840 -0.036 -0.702 4.307 -99.200 -91.000 TYR 93 0.840 6.502 -2.118 -2.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f3vA6 ALA 1 HA -0.00 -0.09 0.19 -0.75 4.34 3.68 2f3vA6 ALA 1 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 2f3vA6 THR 2 H -0.01 0.13 0.02 -0.55 8.28 7.88 2f3vA6 THR 2 HA -0.01 0.18 0.89 -0.75 4.39 4.71 2f3vA6 THR 2 HB -0.01 -0.01 -0.02 -0.04 4.32 4.24 2f3vA6 THR 2 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 2f3vA6 SER 3 H -0.01 0.26 0.02 -0.55 8.46 8.18 2f3vA6 SER 3 HA -0.02 0.15 0.86 -0.75 4.49 4.74 2f3vA6 SER 3 HB2 -0.01 -0.00 -0.06 -0.04 3.95 3.84 2f3vA6 SER 3 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.99 2f3vA6 THR 4 H -0.04 0.23 0.08 -0.55 8.28 8.01 2f3vA6 THR 4 HA -0.03 0.15 0.91 -0.75 4.39 4.67 2f3vA6 THR 4 HB -0.08 0.03 -0.00 -0.04 4.32 4.23 2f3vA6 THR 4 HG23 -0.04 0.00 -0.20 -0.04 1.22 0.94 2f3vA6 LYS 5 H -0.02 0.17 0.14 -0.55 8.42 8.16 2f3vA6 LYS 5 HA -0.01 0.01 0.40 -0.75 4.32 3.97 2f3vA6 LYS 5 HB2 0.02 0.16 0.21 -0.04 1.87 2.21 2f3vA6 LYS 5 HB3 0.04 0.04 -0.05 -0.04 1.79 1.78 2f3vA6 LYS 5 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2f3vA6 LYS 5 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 2f3vA6 LYS 5 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2f3vA6 LYS 5 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.60 2f3vA6 LYS 5 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 2f3vA6 LYS 5 HE3 0.01 -0.02 0.04 -0.04 2.99 2.97 2f3vA6 LYS 6 H 0.01 0.14 0.15 -0.55 8.42 8.17 2f3vA6 LYS 6 HA -0.08 0.15 0.94 -0.75 4.32 4.58 2f3vA6 LYS 6 HB2 0.01 -0.03 0.14 -0.04 1.87 1.95 2f3vA6 LYS 6 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 2f3vA6 LYS 6 HG2 -0.07 -0.02 -0.02 -0.04 1.46 1.30 2f3vA6 LYS 6 HG3 -0.09 0.13 -0.24 -0.04 1.46 1.22 2f3vA6 LYS 6 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 2f3vA6 LYS 6 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2f3vA6 LYS 6 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 2f3vA6 LYS 6 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2f3vA6 LEU 7 H 0.13 0.16 0.11 -0.55 8.37 8.22 2f3vA6 LEU 7 HA 0.17 0.18 0.88 -0.75 4.35 4.82 2f3vA6 LEU 7 HB2 0.28 -0.12 0.03 -0.04 1.64 1.79 2f3vA6 LEU 7 HB3 0.28 0.09 -0.25 -0.04 1.64 1.72 2f3vA6 LEU 7 HG 0.15 0.02 0.04 -0.04 1.64 1.81 2f3vA6 LEU 7 HD13 0.24 0.06 0.04 -0.04 0.93 1.23 2f3vA6 LEU 7 HD23 0.10 0.00 -0.04 -0.04 0.89 0.90 2f3vA6 HIS 8 H 0.26 0.14 0.12 -0.55 8.41 8.38 2f3vA6 HIS 8 HA 0.10 0.11 0.73 -0.75 4.63 4.82 2f3vA6 HIS 8 HB2 0.07 -0.02 0.09 -0.04 3.26 3.36 2f3vA6 HIS 8 HB3 0.04 0.09 -0.10 -0.04 3.20 3.20 2f3vA6 HIS 8 HD2 0.05 0.02 -0.13 -0.04 6.97 6.86 2f3vA6 HIS 8 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2f3vA6 LYS 9 H 0.01 0.09 0.14 -0.55 8.42 8.11 2f3vA6 LYS 9 HA 0.03 0.16 0.52 -0.75 4.32 4.27 2f3vA6 LYS 9 HB2 -0.04 -0.01 -0.04 -0.04 1.87 1.73 2f3vA6 LYS 9 HB3 0.19 0.00 0.07 -0.04 1.79 2.01 2f3vA6 LYS 9 HG2 0.04 -0.00 0.10 -0.04 1.46 1.55 2f3vA6 LYS 9 HG3 0.05 -0.05 0.21 -0.04 1.46 1.63 2f3vA6 LYS 9 HD2 0.01 0.01 -0.07 -0.04 1.69 1.59 2f3vA6 LYS 9 HD3 0.06 0.03 -0.00 -0.04 1.68 1.72 2f3vA6 LYS 9 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 2f3vA6 LYS 9 HE3 0.06 -0.00 0.04 -0.04 2.99 3.04 2f3vA6 GLU 10 H -0.13 0.33 0.28 -0.55 8.60 8.53 2f3vA6 GLU 10 HA -0.06 0.16 0.79 -0.75 4.29 4.42 2f3vA6 GLU 10 HB2 -0.01 0.05 -0.13 -0.04 2.09 1.96 2f3vA6 GLU 10 HB3 -0.09 0.01 0.05 -0.04 1.99 1.93 2f3vA6 GLU 10 HG2 -0.17 -0.06 0.05 -0.04 2.34 2.12 2f3vA6 GLU 10 HG3 -0.07 0.03 0.17 -0.04 2.34 2.43 2f3vA6 PRO 11 HA -0.06 -0.03 0.76 -0.51 4.44 4.60 2f3vA6 PRO 11 HB2 -0.01 0.13 0.16 -0.04 2.28 2.51 2f3vA6 PRO 11 HB3 -0.04 -0.07 0.09 -0.04 2.02 1.97 2f3vA6 PRO 11 HG2 -0.03 0.05 0.05 -0.04 2.03 2.06 2f3vA6 PRO 11 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 2f3vA6 PRO 11 HD2 -0.06 0.11 0.25 -0.04 3.68 3.94 2f3vA6 PRO 11 HD3 -0.06 0.13 0.15 -0.04 3.65 3.83 2f3vA6 ALA 12 H 0.03 0.85 0.34 -0.55 8.40 9.07 2f3vA6 ALA 12 HA 0.02 0.18 0.66 -0.75 4.34 4.45 2f3vA6 ALA 12 HB3 0.10 -0.04 -0.03 -0.04 1.41 1.39 2f3vA6 THR 13 H 0.07 0.08 0.25 -0.55 8.28 8.13 2f3vA6 THR 13 HA -0.03 0.14 0.53 -0.75 4.39 4.28 2f3vA6 THR 13 HB -0.02 0.19 -0.06 -0.04 4.32 4.39 2f3vA6 THR 13 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 2f3vA6 LEU 14 H -0.15 0.22 0.10 -0.55 8.37 7.99 2f3vA6 LEU 14 HA 0.19 0.12 0.86 -0.75 4.35 4.77 2f3vA6 LEU 14 HB2 -0.48 0.04 0.02 -0.04 1.64 1.18 2f3vA6 LEU 14 HB3 -1.47 0.05 0.05 -0.04 1.64 0.23 2f3vA6 LEU 14 HG -0.60 0.13 0.09 -0.04 1.64 1.22 2f3vA6 LEU 14 HD13 -0.45 0.02 0.05 -0.04 0.93 0.51 2f3vA6 LEU 14 HD23 -0.18 -0.02 0.14 -0.04 0.89 0.79 2f3vA6 ILE 15 H 0.13 0.28 0.16 -0.55 8.25 8.27 2f3vA6 ILE 15 HA 0.03 0.13 0.62 -0.75 4.18 4.20 2f3vA6 ILE 15 HB 0.06 -0.02 0.13 -0.04 1.89 2.02 2f3vA6 ILE 15 HG12 0.03 -0.01 -0.19 -0.04 1.49 1.28 2f3vA6 ILE 15 HG13 0.07 0.10 0.04 -0.04 1.21 1.38 2f3vA6 ILE 15 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.81 2f3vA6 ILE 15 HD13 0.05 -0.03 -0.45 -0.04 0.88 0.41 2f3vA6 LYS 16 H 0.10 0.22 0.21 -0.55 8.42 8.40 2f3vA6 LYS 16 HA 0.08 0.24 0.88 -0.75 4.32 4.77 2f3vA6 LYS 16 HB2 0.05 -0.01 0.02 -0.04 1.87 1.89 2f3vA6 LYS 16 HB3 0.05 -0.13 0.05 -0.04 1.79 1.72 2f3vA6 LYS 16 HG2 0.04 0.15 0.10 -0.04 1.46 1.71 2f3vA6 LYS 16 HG3 0.05 -0.01 0.17 -0.04 1.46 1.63 2f3vA6 LYS 16 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2f3vA6 LYS 16 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.64 2f3vA6 LYS 16 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 2f3vA6 LYS 16 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2f3vA6 ALA 17 H 0.09 0.11 0.15 -0.55 8.40 8.20 2f3vA6 ALA 17 HA 0.24 0.16 0.65 -0.75 4.34 4.64 2f3vA6 ALA 17 HB3 0.10 0.02 0.02 -0.04 1.41 1.50 2f3vA6 ILE 18 H -0.04 0.21 0.15 -0.55 8.25 8.01 2f3vA6 ILE 18 HA -0.05 0.30 0.98 -0.75 4.18 4.65 2f3vA6 ILE 18 HB -0.21 0.07 -0.04 -0.04 1.89 1.66 2f3vA6 ILE 18 HG12 -0.05 0.10 -0.10 -0.04 1.49 1.39 2f3vA6 ILE 18 HG13 -0.08 -0.15 -0.27 -0.04 1.21 0.67 2f3vA6 ILE 18 HG23 -0.40 0.02 0.11 -0.04 0.93 0.62 2f3vA6 ILE 18 HD13 -0.04 0.03 -0.21 -0.04 0.88 0.62 2f3vA6 ASP 19 H -0.02 0.18 0.10 -0.55 8.40 8.12 2f3vA6 ASP 19 HA 0.00 0.22 0.87 -0.75 4.63 4.98 2f3vA6 ASP 19 HB2 0.01 0.02 -0.10 -0.04 2.71 2.61 2f3vA6 ASP 19 HB3 0.01 0.02 0.04 -0.04 2.70 2.72 2f3vA6 GLY 20 H -0.03 0.06 -0.23 -0.55 8.43 7.69 2f3vA6 GLY 20 HA2 -0.02 0.04 0.20 -0.51 4.01 3.71 2f3vA6 GLY 20 HA3 -0.00 0.16 0.50 -0.51 4.01 4.15 2f3vA6 ASP 21 H -0.01 -0.17 -0.06 -0.55 8.40 7.61 2f3vA6 ASP 21 HA -0.00 0.23 0.71 -0.75 4.63 4.80 2f3vA6 ASP 21 HB2 -0.00 -0.09 -0.03 -0.04 2.71 2.54 2f3vA6 ASP 21 HB3 0.00 0.03 -0.02 -0.04 2.70 2.67 2f3vA6 THR 22 H -0.01 0.04 0.14 -0.55 8.28 7.90 2f3vA6 THR 22 HA -0.00 0.11 0.47 -0.75 4.39 4.22 2f3vA6 THR 22 HB 0.02 -0.03 -0.05 -0.04 4.32 4.21 2f3vA6 THR 22 HG23 0.02 0.03 -0.19 -0.04 1.22 1.04 2f3vA6 VAL 23 H -0.05 0.15 -0.09 -0.55 8.24 7.70 2f3vA6 VAL 23 HA -0.07 0.20 0.65 -0.75 4.13 4.16 2f3vA6 VAL 23 HB -0.16 -0.09 -0.23 -0.04 2.12 1.60 2f3vA6 VAL 23 HG13 -0.42 -0.03 -0.09 -0.04 0.97 0.39 2f3vA6 VAL 23 HG23 -0.37 0.03 -0.16 -0.04 0.95 0.41 2f3vA6 LYS 24 H -0.01 0.16 0.01 -0.55 8.42 8.02 2f3vA6 LYS 24 HA 0.04 0.29 0.50 -0.75 4.32 4.40 2f3vA6 LYS 24 HB2 0.05 0.02 -0.06 -0.04 1.87 1.83 2f3vA6 LYS 24 HB3 0.04 0.00 -0.11 -0.04 1.79 1.68 2f3vA6 LYS 24 HG2 0.03 0.04 0.02 -0.04 1.46 1.52 2f3vA6 LYS 24 HG3 0.05 -0.20 0.23 -0.04 1.46 1.49 2f3vA6 LYS 24 HD2 0.04 0.04 -0.13 -0.04 1.69 1.60 2f3vA6 LYS 24 HD3 0.04 0.02 -0.12 -0.04 1.68 1.58 2f3vA6 LYS 24 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 2f3vA6 LYS 24 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2f3vA6 LEU 25 H 0.09 0.24 0.34 -0.55 8.37 8.50 2f3vA6 LEU 25 HA 0.06 0.20 0.98 -0.75 4.35 4.84 2f3vA6 LEU 25 HB2 0.11 0.05 0.00 -0.04 1.64 1.75 2f3vA6 LEU 25 HB3 0.07 -0.06 0.04 -0.04 1.64 1.66 2f3vA6 LEU 25 HG -0.30 -0.05 -0.46 -0.04 1.64 0.79 2f3vA6 LEU 25 HD13 -0.70 0.01 -0.06 -0.04 0.93 0.13 2f3vA6 LEU 25 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 2f3vA6 MET 26 H 0.08 0.07 0.14 -0.55 8.47 8.20 2f3vA6 MET 26 HA 0.08 0.11 0.33 -0.75 4.52 4.28 2f3vA6 MET 26 HB2 0.04 -0.08 0.10 -0.04 2.15 2.16 2f3vA6 MET 26 HB3 0.03 0.05 0.08 -0.04 2.03 2.15 2f3vA6 MET 26 HG2 0.03 0.05 -0.15 -0.04 2.63 2.52 2f3vA6 MET 26 HG3 0.02 0.01 -0.10 -0.04 2.56 2.45 2f3vA6 MET 26 HE3 -0.00 0.01 -0.08 -0.04 2.10 1.99 2f3vA6 TYR 27 H 0.17 0.60 0.20 -0.55 8.29 8.71 2f3vA6 TYR 27 HA 0.03 0.18 0.96 -0.75 4.56 4.98 2f3vA6 TYR 27 HB2 0.09 -0.03 -0.13 -0.04 3.06 2.94 2f3vA6 TYR 27 HB3 0.03 0.12 0.15 -0.04 2.98 3.23 2f3vA6 TYR 27 HD2 0.03 -0.00 -0.14 -0.04 7.15 7.00 2f3vA6 TYR 27 HE2 0.01 0.03 -0.03 -0.04 6.85 6.81 2f3vA6 LYS 28 H -0.24 0.26 0.09 -0.55 8.42 7.98 2f3vA6 LYS 28 HA -0.12 0.05 0.32 -0.75 4.32 3.82 2f3vA6 LYS 28 HB2 0.13 0.17 -0.33 -0.04 1.87 1.80 2f3vA6 LYS 28 HB3 0.02 0.00 0.26 -0.04 1.79 2.03 2f3vA6 LYS 28 HG2 -0.22 -0.00 0.07 -0.04 1.46 1.26 2f3vA6 LYS 28 HG3 -0.22 0.01 -0.05 -0.04 1.46 1.15 2f3vA6 LYS 28 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2f3vA6 LYS 28 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 2f3vA6 LYS 28 HE2 -0.03 0.00 0.06 -0.04 2.99 2.98 2f3vA6 LYS 28 HE3 -0.07 -0.00 0.04 -0.04 2.99 2.91 2f3vA6 GLY 29 H -0.00 0.03 -0.50 -0.55 8.43 7.41 2f3vA6 GLY 29 HA2 0.01 -0.03 0.21 -0.51 4.01 3.70 2f3vA6 GLY 29 HA3 0.01 0.17 0.57 -0.51 4.01 4.24 2f3vA6 GLN 30 H 0.07 0.40 -0.59 -0.55 8.47 7.81 2f3vA6 GLN 30 HA 0.04 0.18 0.90 -0.75 4.36 4.72 2f3vA6 GLN 30 HB2 0.05 0.01 -0.02 -0.04 2.15 2.14 2f3vA6 GLN 30 HB3 0.06 0.04 -0.03 -0.04 2.02 2.05 2f3vA6 GLN 30 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 2f3vA6 GLN 30 HG3 0.02 0.00 0.06 -0.04 2.39 2.43 2f3vA6 GLN 30 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2f3vA6 GLN 30 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2f3vA6 PRO 31 HA 0.08 0.21 0.45 -0.51 4.44 4.66 2f3vA6 PRO 31 HB2 0.05 -0.06 -0.08 -0.04 2.28 2.15 2f3vA6 PRO 31 HB3 0.04 0.02 -0.02 -0.04 2.02 2.03 2f3vA6 PRO 31 HG2 0.03 0.01 0.05 -0.04 2.03 2.07 2f3vA6 PRO 31 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 2f3vA6 PRO 31 HD2 0.03 0.10 0.22 -0.04 3.68 3.98 2f3vA6 PRO 31 HD3 0.03 0.19 0.17 -0.04 3.65 4.00 2f3vA6 MET 32 H 0.11 0.04 0.26 -0.55 8.47 8.33 2f3vA6 MET 32 HA 0.05 0.11 0.76 -0.75 4.52 4.68 2f3vA6 MET 32 HB2 0.08 0.08 0.02 -0.04 2.15 2.29 2f3vA6 MET 32 HB3 0.05 -0.02 0.02 -0.04 2.03 2.04 2f3vA6 MET 32 HG2 -0.09 0.20 0.00 -0.04 2.63 2.69 2f3vA6 MET 32 HG3 -0.38 0.03 -0.05 -0.04 2.56 2.12 2f3vA6 MET 32 HE3 -0.99 -0.01 -0.03 -0.04 2.10 1.03 2f3vA6 THR 33 H 0.09 0.19 -0.00 -0.55 8.28 8.01 2f3vA6 THR 33 HA 0.06 0.28 0.37 -0.75 4.39 4.35 2f3vA6 THR 33 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 2f3vA6 THR 33 HG23 0.04 0.01 -0.19 -0.04 1.22 1.03 2f3vA6 PHE 34 H 0.09 0.64 0.13 -0.55 8.34 8.65 2f3vA6 PHE 34 HA 0.00 0.11 0.73 -0.75 4.62 4.71 2f3vA6 PHE 34 HB2 0.01 0.02 -0.02 -0.04 3.15 3.11 2f3vA6 PHE 34 HB3 -0.02 -0.07 -0.40 -0.04 3.06 2.53 2f3vA6 PHE 34 HD2 -0.02 -0.09 -0.22 -0.04 7.28 6.92 2f3vA6 PHE 34 HE2 -0.00 0.06 0.09 -0.04 7.38 7.48 2f3vA6 PHE 34 HZ 0.03 -0.04 0.03 -0.04 7.32 7.30 2f3vA6 ARG 35 H 0.05 0.27 -0.00 -0.55 8.46 8.23 2f3vA6 ARG 35 HA 0.05 0.17 0.81 -0.75 4.34 4.61 2f3vA6 ARG 35 HB2 0.11 0.09 -0.04 -0.04 1.90 2.01 2f3vA6 ARG 35 HB3 -0.02 -0.09 -0.32 -0.04 1.80 1.33 2f3vA6 ARG 35 HG2 -0.02 0.09 -0.29 -0.04 1.67 1.40 2f3vA6 ARG 35 HG3 -0.02 -0.18 -0.23 -0.04 1.67 1.20 2f3vA6 ARG 35 HD2 -0.01 -0.14 -0.78 -0.04 3.22 2.25 2f3vA6 ARG 35 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 2f3vA6 LEU 36 H -0.07 0.08 0.14 -0.55 8.37 7.97 2f3vA6 LEU 36 HA -0.05 0.19 0.69 -0.75 4.35 4.43 2f3vA6 LEU 36 HB2 0.02 0.01 -0.71 -0.04 1.64 0.92 2f3vA6 LEU 36 HB3 -0.02 -0.09 -0.04 -0.04 1.64 1.46 2f3vA6 LEU 36 HG -0.03 -0.06 0.09 -0.04 1.64 1.60 2f3vA6 LEU 36 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 2f3vA6 LEU 36 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.68 2f3vA6 LEU 37 H -0.08 0.27 0.09 -0.55 8.37 8.10 2f3vA6 LEU 37 HA -0.16 0.12 0.75 -0.75 4.35 4.31 2f3vA6 LEU 37 HB2 -0.18 0.08 -0.10 -0.04 1.64 1.40 2f3vA6 LEU 37 HB3 -0.21 0.07 -0.16 -0.04 1.64 1.30 2f3vA6 LEU 37 HG -0.09 -0.01 -0.02 -0.04 1.64 1.49 2f3vA6 LEU 37 HD13 -0.12 0.02 -0.13 -0.04 0.93 0.66 2f3vA6 LEU 37 HD23 -0.10 -0.02 -0.20 -0.04 0.89 0.52 2f3vA6 LEU 38 H -0.12 0.15 0.05 -0.55 8.37 7.91 2f3vA6 LEU 38 HA -0.06 0.04 0.37 -0.75 4.35 3.94 2f3vA6 LEU 38 HB2 -0.07 -0.02 0.13 -0.04 1.64 1.64 2f3vA6 LEU 38 HB3 -0.08 0.02 0.18 -0.04 1.64 1.72 2f3vA6 LEU 38 HG -0.04 0.01 -0.03 -0.04 1.64 1.54 2f3vA6 LEU 38 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2f3vA6 LEU 38 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 2f3vA6 VAL 39 H -0.06 0.23 0.27 -0.55 8.24 8.14 2f3vA6 VAL 39 HA -0.06 0.17 0.88 -0.75 4.13 4.37 2f3vA6 VAL 39 HB -0.02 -0.05 -0.26 -0.04 2.12 1.75 2f3vA6 VAL 39 HG13 -0.07 -0.01 -0.30 -0.04 0.97 0.55 2f3vA6 VAL 39 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 2f3vA6 ASP 40 H -0.03 0.25 0.08 -0.55 8.40 8.15 2f3vA6 ASP 40 HA -0.03 -0.15 0.96 -0.75 4.63 4.66 2f3vA6 ASP 40 HB2 -0.05 -0.08 -0.18 -0.04 2.71 2.36 2f3vA6 ASP 40 HB3 -0.02 -0.01 0.00 -0.04 2.70 2.64 2f3vA6 THR 41 H -0.01 -0.10 0.17 -0.55 8.28 7.80 2f3vA6 THR 41 HA 0.01 0.17 0.97 -0.75 4.39 4.79 2f3vA6 THR 41 HB 0.00 -0.12 0.04 -0.04 4.32 4.19 2f3vA6 THR 41 HG23 0.01 0.02 -0.14 -0.04 1.22 1.08 2f3vA6 PRO 42 HA 0.04 0.06 0.39 -0.51 4.44 4.41 2f3vA6 PRO 42 HB2 0.02 -0.02 0.05 -0.04 2.28 2.29 2f3vA6 PRO 42 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2f3vA6 PRO 42 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 2f3vA6 PRO 42 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2f3vA6 PRO 42 HD2 0.02 0.05 0.23 -0.04 3.68 3.93 2f3vA6 PRO 42 HD3 0.02 0.30 0.30 -0.04 3.65 4.22 2f3vA6 GLU 43 H 0.03 0.31 0.25 -0.55 8.60 8.64 2f3vA6 GLU 43 HA 0.01 -0.01 0.33 -0.75 4.29 3.87 2f3vA6 GLU 43 HB2 0.02 0.19 -0.51 -0.04 2.09 1.74 2f3vA6 GLU 43 HB3 0.02 0.09 -0.01 -0.04 1.99 2.05 2f3vA6 GLU 43 HG2 0.01 -0.17 0.14 -0.04 2.34 2.28 2f3vA6 GLU 43 HG3 0.01 0.02 0.18 -0.04 2.34 2.51 2f3vA6 THR 44 H 0.01 0.07 0.14 -0.55 8.28 7.94 2f3vA6 THR 44 HA 0.01 0.01 0.48 -0.75 4.39 4.13 2f3vA6 THR 44 HB 0.01 -0.00 0.04 -0.04 4.32 4.32 2f3vA6 THR 44 HG23 0.00 0.00 0.07 -0.04 1.22 1.25 2f3vA6 LYS 45 H 0.01 0.03 0.21 -0.55 8.42 8.11 2f3vA6 LYS 45 HA 0.01 -0.01 0.35 -0.75 4.32 3.92 2f3vA6 LYS 45 HB2 0.02 -0.02 -0.52 -0.04 1.87 1.31 2f3vA6 LYS 45 HB3 0.04 -0.01 0.13 -0.04 1.79 1.91 2f3vA6 LYS 45 HG2 0.02 0.01 0.09 -0.04 1.46 1.54 2f3vA6 LYS 45 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 2f3vA6 LYS 45 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 2f3vA6 LYS 45 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 2f3vA6 LYS 45 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2f3vA6 LYS 45 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2f3vA6 HIS 46 H 0.11 0.07 0.07 -0.55 8.41 8.11 2f3vA6 HIS 46 HA -0.00 0.27 0.90 -0.75 4.63 5.05 2f3vA6 HIS 46 HB2 -0.00 -0.08 0.06 -0.04 3.26 3.20 2f3vA6 HIS 46 HB3 -0.00 -0.03 0.21 -0.04 3.20 3.34 2f3vA6 HIS 46 HD2 -0.00 0.13 0.04 -0.04 6.97 7.09 2f3vA6 HIS 46 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.65 2f3vA6 PRO 47 HA -0.00 0.04 0.53 -0.51 4.44 4.50 2f3vA6 PRO 47 HB2 0.00 -0.05 -0.07 -0.04 2.28 2.12 2f3vA6 PRO 47 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 2f3vA6 PRO 47 HG2 0.03 0.26 0.01 -0.04 2.03 2.29 2f3vA6 PRO 47 HG3 0.03 -0.02 -0.14 -0.04 2.03 1.86 2f3vA6 PRO 47 HD2 0.12 0.04 0.11 -0.04 3.68 3.91 2f3vA6 PRO 47 HD3 0.07 0.39 -0.67 -0.04 3.65 3.40 2f3vA6 LYS 48 H -0.03 0.15 0.10 -0.55 8.42 8.09 2f3vA6 LYS 48 HA -0.06 0.15 1.04 -0.75 4.32 4.70 2f3vA6 LYS 48 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 2f3vA6 LYS 48 HB3 -0.04 -0.02 0.17 -0.04 1.79 1.86 2f3vA6 LYS 48 HG2 -0.08 0.06 0.02 -0.04 1.46 1.41 2f3vA6 LYS 48 HG3 -0.14 0.06 -0.13 -0.04 1.46 1.21 2f3vA6 LYS 48 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 2f3vA6 LYS 48 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.52 2f3vA6 LYS 48 HE2 -0.14 0.03 -0.07 -0.04 2.99 2.77 2f3vA6 LYS 48 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.83 2f3vA6 LYS 49 H -0.02 0.05 0.22 -0.55 8.42 8.11 2f3vA6 LYS 49 HA -0.02 0.12 0.55 -0.75 4.32 4.21 2f3vA6 LYS 49 HB2 -0.02 0.11 -0.27 -0.04 1.87 1.65 2f3vA6 LYS 49 HB3 -0.01 0.01 -0.11 -0.04 1.79 1.64 2f3vA6 LYS 49 HG2 -0.02 -0.02 -0.06 -0.04 1.46 1.32 2f3vA6 LYS 49 HG3 -0.02 -0.17 0.18 -0.04 1.46 1.40 2f3vA6 LYS 49 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 2f3vA6 LYS 49 HD3 -0.02 0.05 0.01 -0.04 1.68 1.68 2f3vA6 LYS 49 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2f3vA6 LYS 49 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2f3vA6 GLY 50 H -0.01 0.08 0.08 -0.55 8.43 8.03 2f3vA6 GLY 50 HA2 0.03 0.11 0.25 -0.51 4.01 3.88 2f3vA6 GLY 50 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 2f3vA6 VAL 51 H -0.02 0.07 0.05 -0.55 8.24 7.79 2f3vA6 VAL 51 HA 0.02 0.23 0.94 -0.75 4.13 4.57 2f3vA6 VAL 51 HB -0.02 0.02 -0.02 -0.04 2.12 2.07 2f3vA6 VAL 51 HG13 -0.05 -0.00 0.15 -0.04 0.97 1.03 2f3vA6 VAL 51 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 2f3vA6 GLU 52 H -0.26 0.23 -0.08 -0.55 8.60 7.94 2f3vA6 GLU 52 HA -0.22 0.15 0.77 -0.75 4.29 4.23 2f3vA6 GLU 52 HB2 -0.04 -0.01 -0.05 -0.04 2.09 1.94 2f3vA6 GLU 52 HB3 -0.17 0.02 -0.10 -0.04 1.99 1.70 2f3vA6 GLU 52 HG2 -0.11 -0.06 0.05 -0.04 2.34 2.19 2f3vA6 GLU 52 HG3 -0.03 0.02 -0.05 -0.04 2.34 2.24 2f3vA6 LYS 53 H -0.21 0.17 0.12 -0.55 8.42 7.95 2f3vA6 LYS 53 HA -0.24 0.02 0.42 -0.75 4.32 3.76 2f3vA6 LYS 53 HB2 -0.10 0.02 0.21 -0.04 1.87 1.96 2f3vA6 LYS 53 HB3 -0.07 0.02 0.22 -0.04 1.79 1.92 2f3vA6 LYS 53 HG2 -0.04 0.00 0.04 -0.04 1.46 1.42 2f3vA6 LYS 53 HG3 -0.08 -0.01 0.07 -0.04 1.46 1.40 2f3vA6 LYS 53 HD2 -0.06 0.03 0.04 -0.04 1.69 1.66 2f3vA6 LYS 53 HD3 -0.05 0.00 0.07 -0.04 1.68 1.66 2f3vA6 LYS 53 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 2f3vA6 LYS 53 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2f3vA6 TYR 54 H -0.34 0.29 0.37 -0.55 8.29 8.05 2f3vA6 TYR 54 HA 0.00 0.21 0.82 -0.75 4.56 4.84 2f3vA6 TYR 54 HB2 0.01 -0.06 0.18 -0.04 3.06 3.15 2f3vA6 TYR 54 HB3 0.01 0.03 -0.07 -0.04 2.98 2.91 2f3vA6 TYR 54 HD2 0.01 -0.01 -0.16 -0.04 7.15 6.95 2f3vA6 TYR 54 HE2 0.02 -0.07 -0.01 -0.04 6.85 6.74 2f3vA6 GLY 55 H 0.09 0.07 0.02 -0.55 8.43 8.06 2f3vA6 GLY 55 HA2 0.07 0.07 0.33 -0.51 4.01 3.96 2f3vA6 GLY 55 HA3 0.09 0.17 0.56 -0.51 4.01 4.32 2f3vA6 PRO 56 HA 0.07 0.06 0.47 -0.51 4.44 4.53 2f3vA6 PRO 56 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 2f3vA6 PRO 56 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 2f3vA6 PRO 56 HG2 0.02 0.08 0.00 -0.04 2.03 2.09 2f3vA6 PRO 56 HG3 0.03 0.08 0.06 -0.04 2.03 2.15 2f3vA6 PRO 56 HD2 0.05 0.20 0.27 -0.04 3.68 4.16 2f3vA6 PRO 56 HD3 0.04 0.12 0.19 -0.04 3.65 3.97 2f3vA6 GLU 57 H 0.06 0.29 -0.54 -0.55 8.60 7.86 2f3vA6 GLU 57 HA -0.10 0.05 0.29 -0.75 4.29 3.76 2f3vA6 GLU 57 HB2 -0.29 0.04 -0.05 -0.04 2.09 1.75 2f3vA6 GLU 57 HB3 -0.45 0.00 -0.03 -0.04 1.99 1.48 2f3vA6 GLU 57 HG2 -0.06 -0.08 0.08 -0.04 2.34 2.24 2f3vA6 GLU 57 HG3 -0.03 0.17 0.12 -0.04 2.34 2.55 2f3vA6 ALA 58 H 0.09 0.15 -0.65 -0.55 8.40 7.44 2f3vA6 ALA 58 HA 0.07 0.15 0.50 -0.75 4.34 4.31 2f3vA6 ALA 58 HB3 0.25 0.03 0.02 -0.04 1.41 1.67 2f3vA6 SER 59 H 0.07 0.13 0.03 -0.55 8.46 8.14 2f3vA6 SER 59 HA 0.02 0.01 0.42 -0.75 4.49 4.18 2f3vA6 SER 59 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 2f3vA6 SER 59 HB3 0.01 0.06 0.18 -0.04 3.93 4.13 2f3vA6 ALA 60 H 0.02 0.52 -0.62 -0.55 8.40 7.77 2f3vA6 ALA 60 HA 0.00 -0.01 0.25 -0.75 4.34 3.82 2f3vA6 ALA 60 HB3 -0.10 0.06 -0.06 -0.04 1.41 1.27 2f3vA6 PHE 61 H 0.16 0.44 -0.50 -0.55 8.34 7.88 2f3vA6 PHE 61 HA -0.02 0.07 0.42 -0.75 4.62 4.34 2f3vA6 PHE 61 HB2 -0.06 0.16 0.20 -0.04 3.15 3.40 2f3vA6 PHE 61 HB3 -0.05 -0.04 0.02 -0.04 3.06 2.95 2f3vA6 PHE 61 HD2 -0.06 0.09 0.10 -0.04 7.28 7.38 2f3vA6 PHE 61 HE2 -0.07 -0.00 0.03 -0.04 7.38 7.30 2f3vA6 PHE 61 HZ -0.05 -0.01 0.02 -0.04 7.32 7.24 2f3vA6 THR 62 H 0.13 0.21 0.04 -0.55 8.28 8.11 2f3vA6 THR 62 HA 0.17 -0.00 0.54 -0.75 4.39 4.35 2f3vA6 THR 62 HB 0.02 0.02 0.01 -0.04 4.32 4.33 2f3vA6 THR 62 HG23 -0.15 0.02 0.09 -0.04 1.22 1.13 2f3vA6 LYS 63 H 0.12 0.67 -0.18 -0.55 8.42 8.48 2f3vA6 LYS 63 HA 0.27 -0.01 0.24 -0.75 4.32 4.07 2f3vA6 LYS 63 HB2 0.07 0.06 0.01 -0.04 1.87 1.97 2f3vA6 LYS 63 HB3 0.08 -0.01 -0.02 -0.04 1.79 1.79 2f3vA6 LYS 63 HG2 0.19 -0.04 -0.02 -0.04 1.46 1.54 2f3vA6 LYS 63 HG3 0.09 0.07 -0.26 -0.04 1.46 1.31 2f3vA6 LYS 63 HD2 0.05 -0.02 -0.13 -0.04 1.69 1.55 2f3vA6 LYS 63 HD3 0.08 0.02 -0.04 -0.04 1.68 1.69 2f3vA6 LYS 63 HE2 0.09 -0.01 -0.04 -0.04 2.99 2.98 2f3vA6 LYS 63 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.93 2f3vA6 LYS 64 H 0.10 0.28 -0.90 -0.55 8.42 7.35 2f3vA6 LYS 64 HA 0.04 0.09 0.62 -0.75 4.32 4.32 2f3vA6 LYS 64 HB2 0.05 0.12 0.25 -0.04 1.87 2.24 2f3vA6 LYS 64 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 2f3vA6 LYS 64 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.33 2f3vA6 LYS 64 HG3 -0.05 0.28 0.15 -0.04 1.46 1.80 2f3vA6 LYS 64 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.62 2f3vA6 LYS 64 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 2f3vA6 LYS 64 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.82 2f3vA6 LYS 64 HE3 -0.17 0.05 -0.03 -0.04 2.99 2.80 2f3vA6 MET 65 H 0.12 0.21 0.17 -0.55 8.47 8.43 2f3vA6 MET 65 HA 0.06 0.12 0.74 -0.75 4.52 4.69 2f3vA6 MET 65 HB2 0.13 -0.03 0.20 -0.04 2.15 2.41 2f3vA6 MET 65 HB3 0.09 0.01 0.02 -0.04 2.03 2.11 2f3vA6 MET 65 HG2 0.06 -0.04 -0.02 -0.04 2.63 2.60 2f3vA6 MET 65 HG3 0.08 0.02 0.04 -0.04 2.56 2.65 2f3vA6 MET 65 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 2f3vA6 TRP 66 H 0.30 0.11 0.27 -0.55 7.97 8.11 2f3vA6 TRP 66 HA 0.05 0.05 0.39 -0.75 4.62 4.36 2f3vA6 TRP 66 HB2 0.07 -0.09 0.21 -0.04 3.23 3.38 2f3vA6 TRP 66 HB3 0.06 0.02 -0.10 -0.04 3.23 3.17 2f3vA6 TRP 66 HD1 0.12 0.07 0.10 -0.04 7.22 7.47 2f3vA6 TRP 66 HE1 0.06 -0.04 -0.06 -0.04 10.20 10.13 2f3vA6 TRP 66 HE3 0.05 0.03 -0.34 -0.04 7.59 7.28 2f3vA6 TRP 66 HZ2 -0.03 -0.02 0.02 -0.04 7.44 7.38 2f3vA6 TRP 66 HZ3 0.03 -0.03 -0.07 -0.04 7.13 7.02 2f3vA6 TRP 66 HH2 0.00 0.17 -0.04 -0.04 7.19 7.29 2f3vA6 GLU 67 H 0.19 0.11 -0.77 -0.55 8.60 7.58 2f3vA6 GLU 67 HA -0.19 0.09 0.69 -0.75 4.29 4.13 2f3vA6 GLU 67 HB2 0.20 -0.18 0.05 -0.04 2.09 2.13 2f3vA6 GLU 67 HB3 0.06 0.16 0.07 -0.04 1.99 2.24 2f3vA6 GLU 67 HG2 -0.02 0.01 0.00 -0.04 2.34 2.28 2f3vA6 GLU 67 HG3 0.15 -0.10 -0.03 -0.04 2.34 2.31 2f3vA6 ASN 68 H 0.03 0.28 -0.10 -0.55 8.53 8.19 2f3vA6 ASN 68 HA -0.03 0.04 0.57 -0.75 4.76 4.60 2f3vA6 ASN 68 HB2 0.01 0.29 0.26 -0.04 2.88 3.40 2f3vA6 ASN 68 HB3 -0.00 -0.10 0.11 -0.04 2.79 2.75 2f3vA6 ASN 68 HD21 -0.00 -0.03 0.06 -0.04 7.03 7.01 2f3vA6 ASN 68 HD22 0.00 -0.05 0.03 -0.04 7.74 7.69 2f3vA6 ALA 69 H 0.00 0.40 0.03 -0.55 8.40 8.29 2f3vA6 ALA 69 HA -0.01 0.09 0.87 -0.75 4.34 4.53 2f3vA6 ALA 69 HB3 0.03 -0.04 0.04 -0.04 1.41 1.39 2f3vA6 LYS 70 H -0.02 0.13 0.07 -0.55 8.42 8.04 2f3vA6 LYS 70 HA -0.10 0.20 0.74 -0.75 4.32 4.40 2f3vA6 LYS 70 HB2 -0.03 -0.02 0.20 -0.04 1.87 1.98 2f3vA6 LYS 70 HB3 -0.04 -0.03 0.10 -0.04 1.79 1.78 2f3vA6 LYS 70 HG2 -0.08 0.10 -0.15 -0.04 1.46 1.29 2f3vA6 LYS 70 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.35 2f3vA6 LYS 70 HD2 -0.12 -0.03 0.03 -0.04 1.69 1.53 2f3vA6 LYS 70 HD3 -0.13 0.06 -0.01 -0.04 1.68 1.55 2f3vA6 LYS 70 HE2 -0.06 0.00 0.01 -0.04 2.99 2.91 2f3vA6 LYS 70 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.89 2f3vA6 LYS 71 H -0.03 0.40 -0.08 -0.55 8.42 8.15 2f3vA6 LYS 71 HA 0.04 0.09 0.55 -0.75 4.32 4.24 2f3vA6 LYS 71 HB2 0.09 -0.28 0.10 -0.04 1.87 1.74 2f3vA6 LYS 71 HB3 0.04 0.21 -0.19 -0.04 1.79 1.81 2f3vA6 LYS 71 HG2 0.11 0.11 0.02 -0.04 1.46 1.66 2f3vA6 LYS 71 HG3 0.10 -0.13 -0.05 -0.04 1.46 1.35 2f3vA6 LYS 71 HD2 0.03 -0.05 -0.53 -0.04 1.69 1.11 2f3vA6 LYS 71 HD3 0.06 0.01 -0.22 -0.04 1.68 1.50 2f3vA6 LYS 71 HE2 0.05 0.01 -0.14 -0.04 2.99 2.87 2f3vA6 LYS 71 HE3 0.04 0.03 -0.11 -0.04 2.99 2.90 2f3vA6 ILE 72 H 0.06 0.28 0.07 -0.55 8.25 8.11 2f3vA6 ILE 72 HA 0.28 0.24 0.88 -0.75 4.18 4.83 2f3vA6 ILE 72 HB 0.13 -0.07 -0.21 -0.04 1.89 1.69 2f3vA6 ILE 72 HG12 -0.12 0.06 -0.14 -0.04 1.49 1.25 2f3vA6 ILE 72 HG13 0.17 0.23 -0.54 -0.04 1.21 1.03 2f3vA6 ILE 72 HG23 0.50 0.04 -0.07 -0.04 0.93 1.37 2f3vA6 ILE 72 HD13 -0.16 -0.01 -0.09 -0.04 0.88 0.58 2f3vA6 GLU 73 H 0.26 0.32 0.14 -0.55 8.60 8.77 2f3vA6 GLU 73 HA 0.02 0.10 0.79 -0.75 4.29 4.44 2f3vA6 GLU 73 HB2 -0.73 -0.06 -0.21 -0.04 2.09 1.05 2f3vA6 GLU 73 HB3 -0.41 0.20 -0.30 -0.04 1.99 1.45 2f3vA6 GLU 73 HG2 -0.03 0.23 -0.53 -0.04 2.34 1.96 2f3vA6 GLU 73 HG3 0.04 -0.23 -0.45 -0.04 2.34 1.65 2f3vA6 VAL 74 H -0.01 0.87 0.33 -0.55 8.24 8.88 2f3vA6 VAL 74 HA 0.32 0.05 0.94 -0.75 4.13 4.68 2f3vA6 VAL 74 HB 0.51 0.09 0.06 -0.04 2.12 2.74 2f3vA6 VAL 74 HG13 0.40 -0.01 -0.14 -0.04 0.97 1.18 2f3vA6 VAL 74 HG23 0.36 -0.00 0.14 -0.04 0.95 1.41 2f3vA6 GLU 75 H 0.32 0.01 0.10 -0.55 8.60 8.49 2f3vA6 GLU 75 HA 0.40 0.16 0.58 -0.75 4.29 4.68 2f3vA6 GLU 75 HB2 0.03 -0.15 0.07 -0.04 2.09 2.01 2f3vA6 GLU 75 HB3 -0.24 0.11 -0.01 -0.04 1.99 1.81 2f3vA6 GLU 75 HG2 -0.34 -0.05 0.13 -0.04 2.34 2.04 2f3vA6 GLU 75 HG3 -0.41 0.14 0.08 -0.04 2.34 2.11 2f3vA6 PHE 76 H -0.60 0.10 0.08 -0.55 8.34 7.36 2f3vA6 PHE 76 HA 0.11 0.12 0.69 -0.75 4.62 4.79 2f3vA6 PHE 76 HB2 0.06 0.17 -0.06 -0.04 3.15 3.28 2f3vA6 PHE 76 HB3 0.09 -0.06 0.07 -0.04 3.06 3.12 2f3vA6 PHE 76 HD2 0.05 0.04 -0.14 -0.04 7.28 7.19 2f3vA6 PHE 76 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.30 2f3vA6 PHE 76 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25 2f3vA6 ASP 77 H 0.18 0.14 0.05 -0.55 8.40 8.23 2f3vA6 ASP 77 HA 0.16 0.18 0.61 -0.75 4.63 4.83 2f3vA6 ASP 77 HB2 0.07 -0.32 -0.22 -0.04 2.71 2.20 2f3vA6 ASP 77 HB3 0.11 0.24 -0.16 -0.04 2.70 2.85 2f3vA6 LYS 78 H 0.10 0.13 -0.05 -0.55 8.42 8.04 2f3vA6 LYS 78 HA 0.08 0.15 0.36 -0.75 4.32 4.15 2f3vA6 LYS 78 HB2 0.06 0.11 0.13 -0.04 1.87 2.13 2f3vA6 LYS 78 HB3 0.04 -0.31 0.17 -0.04 1.79 1.65 2f3vA6 LYS 78 HG2 0.03 0.06 -0.08 -0.04 1.46 1.42 2f3vA6 LYS 78 HG3 0.04 0.08 0.02 -0.04 1.46 1.56 2f3vA6 LYS 78 HD2 0.02 -0.34 0.07 -0.04 1.69 1.40 2f3vA6 LYS 78 HD3 0.02 0.09 -0.00 -0.04 1.68 1.75 2f3vA6 LYS 78 HE2 0.02 0.07 0.02 -0.04 2.99 3.05 2f3vA6 LYS 78 HE3 0.03 0.02 0.06 -0.04 2.99 3.06 2f3vA6 GLY 79 H 0.03 -0.03 -0.04 -0.55 8.43 7.85 2f3vA6 GLY 79 HA2 0.00 -0.03 0.14 -0.51 4.01 3.62 2f3vA6 GLY 79 HA3 0.01 0.26 0.60 -0.51 4.01 4.38 2f3vA6 GLN 80 H 0.02 -0.15 -0.07 -0.55 8.47 7.72 2f3vA6 GLN 80 HA 0.01 0.28 0.87 -0.75 4.36 4.76 2f3vA6 GLN 80 HB2 0.01 0.07 -0.21 -0.04 2.15 1.98 2f3vA6 GLN 80 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 2f3vA6 GLN 80 HG2 0.00 0.04 0.05 -0.04 2.40 2.45 2f3vA6 GLN 80 HG3 0.00 0.04 -0.03 -0.04 2.39 2.36 2f3vA6 GLN 80 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2f3vA6 GLN 80 HE22 0.00 0.00 -0.06 -0.04 7.69 7.60 2f3vA6 ARG 81 H 0.01 0.00 0.08 -0.55 8.46 8.00 2f3vA6 ARG 81 HA 0.00 0.22 0.84 -0.75 4.34 4.64 2f3vA6 ARG 81 HB2 0.01 -0.08 0.18 -0.04 1.90 1.97 2f3vA6 ARG 81 HB3 0.01 0.07 0.12 -0.04 1.80 1.95 2f3vA6 ARG 81 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 2f3vA6 ARG 81 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 2f3vA6 ARG 81 HD2 -0.00 0.11 0.02 -0.04 3.22 3.30 2f3vA6 ARG 81 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 2f3vA6 THR 82 H -0.00 0.28 0.02 -0.55 8.28 8.03 2f3vA6 THR 82 HA 0.01 0.08 0.45 -0.75 4.39 4.18 2f3vA6 THR 82 HB 0.01 -0.42 0.06 -0.04 4.32 3.93 2f3vA6 THR 82 HG23 0.00 0.07 -0.20 -0.04 1.22 1.06 2f3vA6 ASP 83 H 0.02 -0.23 0.19 -0.55 8.40 7.83 2f3vA6 ASP 83 HA -0.00 0.32 0.97 -0.75 4.63 5.16 2f3vA6 ASP 83 HB2 0.03 -0.02 0.17 -0.04 2.71 2.84 2f3vA6 ASP 83 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 2f3vA6 LYS 84 H 0.02 -0.20 0.21 -0.55 8.42 7.91 2f3vA6 LYS 84 HA -0.02 0.34 0.98 -0.75 4.32 4.87 2f3vA6 LYS 84 HB2 0.04 0.04 0.04 -0.04 1.87 1.95 2f3vA6 LYS 84 HB3 0.08 -0.16 0.18 -0.04 1.79 1.86 2f3vA6 LYS 84 HG2 0.14 0.02 -0.12 -0.04 1.46 1.46 2f3vA6 LYS 84 HG3 0.03 0.07 0.05 -0.04 1.46 1.57 2f3vA6 LYS 84 HD2 0.04 0.01 -0.00 -0.04 1.69 1.69 2f3vA6 LYS 84 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 2f3vA6 LYS 84 HE2 0.04 0.03 -0.00 -0.04 2.99 3.01 2f3vA6 LYS 84 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 2f3vA6 TYR 85 H 0.11 -0.08 0.19 -0.55 8.29 7.95 2f3vA6 TYR 85 HA -0.01 0.30 0.81 -0.75 4.56 4.91 2f3vA6 TYR 85 HB2 -0.00 -0.06 -0.07 -0.04 3.06 2.89 2f3vA6 TYR 85 HB3 -0.01 0.05 0.00 -0.04 2.98 2.98 2f3vA6 TYR 85 HD2 -0.00 -0.03 0.01 -0.04 7.15 7.09 2f3vA6 TYR 85 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81 2f3vA6 GLY 86 H 0.06 -0.30 0.13 -0.55 8.43 7.77 2f3vA6 GLY 86 HA2 0.02 0.01 0.20 -0.51 4.01 3.73 2f3vA6 GLY 86 HA3 0.04 0.36 0.94 -0.51 4.01 4.84 2f3vA6 ARG 87 H 0.02 -0.20 0.17 -0.55 8.46 7.90 2f3vA6 ARG 87 HA -0.07 0.28 0.85 -0.75 4.34 4.65 2f3vA6 ARG 87 HB2 0.05 0.05 0.16 -0.04 1.90 2.13 2f3vA6 ARG 87 HB3 0.01 0.11 -0.05 -0.04 1.80 1.83 2f3vA6 ARG 87 HG2 0.03 0.08 -0.10 -0.04 1.67 1.64 2f3vA6 ARG 87 HG3 0.04 -0.40 0.22 -0.04 1.67 1.49 2f3vA6 ARG 87 HD2 0.05 -0.05 0.08 -0.04 3.22 3.26 2f3vA6 ARG 87 HD3 0.06 0.23 0.13 -0.04 3.22 3.60 2f3vA6 GLY 88 H -0.10 0.30 -0.02 -0.55 8.43 8.06 2f3vA6 GLY 88 HA2 0.02 -0.07 0.29 -0.51 4.01 3.73 2f3vA6 GLY 88 HA3 -0.03 0.06 0.23 -0.51 4.01 3.77 2f3vA6 LEU 89 H 0.06 0.16 0.25 -0.55 8.37 8.29 2f3vA6 LEU 89 HA 0.21 -0.02 0.45 -0.75 4.35 4.23 2f3vA6 LEU 89 HB2 0.05 0.04 -0.03 -0.04 1.64 1.67 2f3vA6 LEU 89 HB3 0.07 0.04 0.11 -0.04 1.64 1.82 2f3vA6 LEU 89 HG 0.04 0.09 0.21 -0.04 1.64 1.95 2f3vA6 LEU 89 HD13 0.04 -0.04 0.17 -0.04 0.93 1.06 2f3vA6 LEU 89 HD23 0.02 0.01 0.06 -0.04 0.89 0.95 2f3vA6 ALA 90 H 0.41 0.33 -0.11 -0.55 8.40 8.48 2f3vA6 ALA 90 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 2f3vA6 ALA 90 HB3 0.08 0.01 -0.22 -0.04 1.41 1.24 2f3vA6 TYR 91 H -0.08 0.14 0.13 -0.55 8.29 7.93 2f3vA6 TYR 91 HA -0.10 0.03 0.81 -0.75 4.56 4.55 2f3vA6 TYR 91 HB2 -0.98 0.09 0.15 -0.04 3.06 2.28 2f3vA6 TYR 91 HB3 -0.58 0.03 0.16 -0.04 2.98 2.55 2f3vA6 TYR 91 HD2 -0.23 -0.03 0.05 -0.04 7.15 6.91 2f3vA6 TYR 91 HE2 -0.23 -0.03 0.01 -0.04 6.85 6.56 2f3vA6 ILE 92 H -0.03 0.11 0.04 -0.55 8.25 7.82 2f3vA6 ILE 92 HA -0.45 0.13 0.78 -0.75 4.18 3.88 2f3vA6 ILE 92 HB -0.27 -0.04 0.12 -0.04 1.89 1.67 2f3vA6 ILE 92 HG12 -0.29 -0.15 -0.60 -0.04 1.49 0.41 2f3vA6 ILE 92 HG13 -0.24 -0.11 0.04 -0.04 1.21 0.86 2f3vA6 ILE 92 HG23 -0.23 0.00 -0.06 -0.04 0.93 0.60 2f3vA6 ILE 92 HD13 -0.42 -0.01 0.15 -0.04 0.88 0.56 2f3vA6 TYR 93 H -0.01 0.28 0.12 -0.55 8.29 8.13 2f3vA6 TYR 93 HA -0.01 0.19 0.59 -0.75 4.56 4.58 2f3vA6 TYR 93 HB2 0.10 0.22 -0.40 -0.04 3.06 2.93 2f3vA6 TYR 93 HB3 0.10 -0.17 -0.16 -0.04 2.98 2.71 2f3vA6 TYR 93 HD2 0.04 -0.19 -0.46 -0.04 7.15 6.50 2f3vA6 TYR 93 HE2 0.04 0.01 -0.26 -0.04 6.85 6.60 2f3vA6 ALA 94 H 0.09 0.22 0.01 -0.55 8.40 8.18 2f3vA6 ALA 94 HA 0.16 0.29 0.87 -0.75 4.34 4.91 2f3vA6 ALA 94 HB3 0.05 0.04 0.02 -0.04 1.41 1.48 2f3vA6 ASP 95 H 0.15 0.24 -0.14 -0.55 8.40 8.09 2f3vA6 ASP 95 HA 0.08 0.03 0.24 -0.75 4.63 4.23 2f3vA6 ASP 95 HB2 0.07 -0.04 -0.33 -0.04 2.71 2.37 2f3vA6 ASP 95 HB3 0.07 0.12 0.16 -0.04 2.70 3.00 2f3vA6 GLY 96 H 0.24 -0.04 -0.38 -0.55 8.43 7.70 2f3vA6 GLY 96 HA2 0.37 -0.03 0.10 -0.51 4.01 3.94 2f3vA6 GLY 96 HA3 0.14 0.11 0.30 -0.51 4.01 4.05 2f3vA6 LYS 97 H 0.21 -0.12 -0.43 -0.55 8.42 7.52 2f3vA6 LYS 97 HA 0.05 0.20 0.82 -0.75 4.32 4.64 2f3vA6 LYS 97 HB2 0.04 0.26 -0.00 -0.04 1.87 2.13 2f3vA6 LYS 97 HB3 -0.02 -0.17 0.15 -0.04 1.79 1.71 2f3vA6 LYS 97 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 2f3vA6 LYS 97 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.38 2f3vA6 LYS 97 HD2 -0.06 -0.07 -0.40 -0.04 1.69 1.12 2f3vA6 LYS 97 HD3 -0.02 0.05 -0.16 -0.04 1.68 1.50 2f3vA6 LYS 97 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.85 2f3vA6 LYS 97 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2f3vA6 MET 98 H 0.02 0.26 0.05 -0.55 8.47 8.25 2f3vA6 MET 98 HA -0.28 0.08 0.70 -0.75 4.52 4.27 2f3vA6 MET 98 HB2 0.07 -0.00 0.07 -0.04 2.15 2.25 2f3vA6 MET 98 HB3 0.02 0.30 0.04 -0.04 2.03 2.36 2f3vA6 MET 98 HG2 -0.14 -0.02 0.05 -0.04 2.63 2.48 2f3vA6 MET 98 HG3 0.16 -0.01 0.03 -0.04 2.56 2.70 2f3vA6 MET 98 HE3 0.13 0.01 -0.03 -0.04 2.10 2.17 2f3vA6 VAL 99 H -0.09 0.12 0.17 -0.55 8.24 7.89 2f3vA6 VAL 99 HA -0.04 0.09 0.37 -0.75 4.13 3.80 2f3vA6 VAL 99 HB -0.05 -0.00 0.13 -0.04 2.12 2.16 2f3vA6 VAL 99 HG13 0.07 -0.04 0.02 -0.04 0.97 0.97 2f3vA6 VAL 99 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 2f3vA6 ASN 100 H 0.03 0.04 -0.21 -0.55 8.53 7.84 2f3vA6 ASN 100 HA 0.01 0.21 0.74 -0.75 4.76 4.97 2f3vA6 ASN 100 HB2 0.02 -0.05 -0.21 -0.04 2.88 2.61 2f3vA6 ASN 100 HB3 0.02 0.01 -0.14 -0.04 2.79 2.63 2f3vA6 ASN 100 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 2f3vA6 ASN 100 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 2f3vA6 GLU 101 H 0.01 0.18 0.12 -0.55 8.60 8.37 2f3vA6 GLU 101 HA 0.02 0.12 0.89 -0.75 4.29 4.57 2f3vA6 GLU 101 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2f3vA6 GLU 101 HB3 0.01 0.06 -0.08 -0.04 1.99 1.94 2f3vA6 GLU 101 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 2f3vA6 GLU 101 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 2f3vA6 ALA 102 H 0.01 0.10 0.17 -0.55 8.40 8.14 2f3vA6 ALA 102 HA -0.00 0.22 0.94 -0.75 4.34 4.74 2f3vA6 ALA 102 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.38 2f3vA6 LEU 103 H -0.01 0.03 0.21 -0.55 8.37 8.06 2f3vA6 LEU 103 HA 0.01 0.23 0.93 -0.75 4.35 4.76 2f3vA6 LEU 103 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 2f3vA6 LEU 103 HB3 -0.00 0.01 0.02 -0.04 1.64 1.63 2f3vA6 LEU 103 HG -0.02 -0.10 0.12 -0.04 1.64 1.61 2f3vA6 LEU 103 HD13 0.03 0.01 -0.22 -0.04 0.93 0.71 2f3vA6 LEU 103 HD23 -0.10 0.00 0.02 -0.04 0.89 0.78 2f3vA6 VAL 104 H 0.02 0.19 0.19 -0.55 8.24 8.09 2f3vA6 VAL 104 HA 0.02 0.19 0.87 -0.75 4.13 4.45 2f3vA6 VAL 104 HB 0.01 0.10 0.13 -0.04 2.12 2.32 2f3vA6 VAL 104 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 2f3vA6 VAL 104 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 2f3vA6 ARG 105 H 0.02 0.36 0.22 -0.55 8.46 8.50 2f3vA6 ARG 105 HA 0.02 0.16 0.85 -0.75 4.34 4.62 2f3vA6 ARG 105 HB2 0.02 0.11 -0.07 -0.04 1.90 1.92 2f3vA6 ARG 105 HB3 0.02 -0.00 0.01 -0.04 1.80 1.78 2f3vA6 ARG 105 HG2 0.02 0.01 -0.00 -0.04 1.67 1.66 2f3vA6 ARG 105 HG3 0.02 -0.01 -0.14 -0.04 1.67 1.50 2f3vA6 ARG 105 HD2 0.02 0.01 -0.08 -0.04 3.22 3.14 2f3vA6 ARG 105 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 2f3vA6 GLN 106 H 0.01 0.16 0.18 -0.55 8.47 8.28 2f3vA6 GLN 106 HA 0.01 0.20 0.80 -0.75 4.36 4.62 2f3vA6 GLN 106 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 2f3vA6 GLN 106 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2f3vA6 GLN 106 HG2 0.01 -0.04 0.16 -0.04 2.40 2.48 2f3vA6 GLN 106 HG3 0.01 0.00 -0.10 -0.04 2.39 2.26 2f3vA6 GLN 106 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 2f3vA6 GLN 106 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2f3vA6 GLY 107 H 0.01 0.22 0.10 -0.55 8.43 8.21 2f3vA6 GLY 107 HA2 0.01 0.07 0.39 -0.51 4.01 3.96 2f3vA6 GLY 107 HA3 0.01 0.13 0.59 -0.51 4.01 4.22 2f3vA6 LEU 108 H 0.01 0.43 0.07 -0.55 8.37 8.33 2f3vA6 LEU 108 HA 0.01 0.12 0.43 -0.75 4.35 4.15 2f3vA6 LEU 108 HB2 0.01 0.04 0.06 -0.04 1.64 1.70 2f3vA6 LEU 108 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.48 2f3vA6 LEU 108 HG 0.01 0.02 0.01 -0.04 1.64 1.63 2f3vA6 LEU 108 HD13 0.01 0.01 0.06 -0.04 0.93 0.96 2f3vA6 LEU 108 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 2f3vA6 ALA 109 H 0.01 0.02 -0.84 -0.55 8.40 7.05 2f3vA6 ALA 109 HA 0.01 0.23 0.25 -0.75 4.34 4.08 2f3vA6 ALA 109 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 2f3vA6 LYS 110 H 0.01 0.79 0.07 -0.55 8.42 8.73 2f3vA6 LYS 110 HA 0.01 0.07 0.15 -0.75 4.32 3.80 2f3vA6 LYS 110 HB2 0.02 0.17 0.04 -0.04 1.87 2.05 2f3vA6 LYS 110 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 2f3vA6 LYS 110 HG2 0.01 -0.03 -0.47 -0.04 1.46 0.93 2f3vA6 LYS 110 HG3 0.02 -0.03 -0.31 -0.04 1.46 1.10 2f3vA6 LYS 110 HD2 0.02 0.03 -0.05 -0.04 1.69 1.64 2f3vA6 LYS 110 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2f3vA6 LYS 110 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2f3vA6 LYS 110 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.82