============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 -1.620 -0.046 1.836 -99.200 -91.000 TYR 5 0.840 -9.221 -4.308 0.630 -99.200 -91.000 HIS 6 0.900 -11.682 0.807 2.098 -99.200 -91.000 TYR 7 0.840 -3.095 4.835 -2.110 -99.200 -91.000 TYR 11 0.840 -2.469 3.031 -7.797 -99.200 -91.000 HIS 13 0.900 -1.805 -1.481 -10.673 -99.200 -91.000 PHE 23 1.000 0.924 -6.327 -1.504 -99.200 -91.000 TYR 28 0.840 -10.886 -7.890 -5.350 -99.200 -91.000 HIS 31 0.900 -12.272 -11.252 -0.219 -99.200 -91.000 PHE 33 1.000 -4.552 -5.030 4.336 -99.200 -91.000 TYR 40 0.840 6.561 -0.051 7.928 -99.200 -91.000 HIS 41 0.900 5.301 0.416 13.946 -99.200 -91.000 TYR 46 0.840 -2.649 -10.020 7.864 -99.200 -91.000 TYR 53 0.840 0.146 -11.355 1.815 -99.200 -91.000 HIS 55 0.900 5.737 -13.614 -3.069 -99.200 -91.000 PHE 60 1.000 3.361 -2.941 4.004 -99.200 -91.000 TRP 64 1.040 3.650 2.997 5.290 -99.200 -91.000 TRP6 64 1.020 1.639 2.055 6.191 -99.200 -91.000 TYR 67 0.840 -1.903 5.356 3.062 -99.200 -91.000 HIS 72 0.900 3.543 12.009 7.384 -99.200 -91.000 HIS 77 0.900 3.031 23.096 -2.590 -99.200 -91.000 HIS 78 0.900 10.585 23.004 1.919 -99.200 -91.000 HIS 79 0.900 9.412 17.505 -3.057 -99.200 -91.000 HIS 80 0.900 8.627 19.647 -8.697 -99.200 -91.000 HIS 81 0.900 11.389 24.899 -3.957 -99.200 -91.000 HIS 82 0.900 9.034 23.059 -10.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fj6A1 MET 1 HA 0.07 -0.05 0.13 -0.75 4.52 3.92 2fj6A1 MET 1 HB2 0.10 0.02 -0.00 -0.04 2.15 2.23 2fj6A1 MET 1 HB3 0.16 -0.12 -0.07 -0.04 2.03 1.96 2fj6A1 MET 1 HG2 0.15 -0.00 0.00 -0.04 2.63 2.74 2fj6A1 MET 1 HG3 0.25 -0.04 -0.00 -0.04 2.56 2.72 2fj6A1 MET 1 HE3 0.14 -0.00 0.00 -0.04 2.10 2.20 2fj6A1 LYS 2 H 0.28 0.09 -0.10 -0.55 8.42 8.13 2fj6A1 LYS 2 HA 0.10 0.13 0.67 -0.75 4.32 4.47 2fj6A1 LYS 2 HB2 0.12 0.00 0.01 -0.04 1.87 1.96 2fj6A1 LYS 2 HB3 0.07 0.15 -0.19 -0.04 1.79 1.77 2fj6A1 LYS 2 HG2 0.16 -0.10 0.08 -0.04 1.46 1.55 2fj6A1 LYS 2 HG3 0.18 -0.01 0.01 -0.04 1.46 1.60 2fj6A1 LYS 2 HD2 0.02 0.05 -0.08 -0.04 1.69 1.64 2fj6A1 LYS 2 HD3 -0.09 0.01 -0.13 -0.04 1.68 1.43 2fj6A1 LYS 2 HE2 0.15 0.00 -0.03 -0.04 2.99 3.07 2fj6A1 LYS 2 HE3 -0.09 0.06 -0.06 -0.04 2.99 2.86 2fj6A1 SER 3 H 0.06 0.22 0.02 -0.55 8.46 8.22 2fj6A1 SER 3 HA 0.03 0.06 0.41 -0.75 4.49 4.24 2fj6A1 SER 3 HB2 -0.25 0.13 0.14 -0.04 3.95 3.93 2fj6A1 SER 3 HB3 -0.63 -0.03 0.07 -0.04 3.93 3.30 2fj6A1 PHE 4 H 0.19 0.15 0.05 -0.55 8.34 8.18 2fj6A1 PHE 4 HA -0.05 0.11 0.36 -0.75 4.62 4.28 2fj6A1 PHE 4 HB2 -0.21 -0.02 0.08 -0.04 3.15 2.97 2fj6A1 PHE 4 HB3 0.23 0.04 0.02 -0.04 3.06 3.30 2fj6A1 PHE 4 HD2 -0.56 0.02 -0.17 -0.04 7.28 6.53 2fj6A1 PHE 4 HE2 0.13 0.03 -0.12 -0.04 7.38 7.38 2fj6A1 PHE 4 HZ 0.22 -0.01 -0.08 -0.04 7.32 7.42 2fj6A1 TYR 5 H 0.24 0.04 -0.46 -0.55 8.29 7.57 2fj6A1 TYR 5 HA -0.17 0.10 0.32 -0.75 4.56 4.06 2fj6A1 TYR 5 HB2 -0.04 -0.01 -0.05 -0.04 3.06 2.92 2fj6A1 TYR 5 HB3 -0.04 -0.03 -0.01 -0.04 2.98 2.85 2fj6A1 TYR 5 HD2 -0.08 -0.06 -0.14 -0.04 7.15 6.83 2fj6A1 TYR 5 HE2 -0.03 0.14 -0.12 -0.04 6.85 6.81 2fj6A1 HIS 6 H -0.01 0.16 -0.15 -0.55 8.41 7.87 2fj6A1 HIS 6 HA -0.07 0.08 0.41 -0.75 4.63 4.29 2fj6A1 HIS 6 HB2 0.09 0.14 -0.00 -0.04 3.26 3.45 2fj6A1 HIS 6 HB3 0.03 0.01 -0.02 -0.04 3.20 3.17 2fj6A1 HIS 6 HD2 0.08 0.01 -0.03 -0.04 6.97 6.99 2fj6A1 HIS 6 HE1 0.19 0.03 -0.05 -0.04 7.75 7.88 2fj6A1 TYR 7 H 0.15 0.58 -0.10 -0.55 8.29 8.37 2fj6A1 TYR 7 HA -0.04 0.04 0.37 -0.75 4.56 4.18 2fj6A1 TYR 7 HB2 0.12 0.09 0.09 -0.04 3.06 3.32 2fj6A1 TYR 7 HB3 -0.21 0.03 0.15 -0.04 2.98 2.92 2fj6A1 TYR 7 HD2 -0.21 0.01 -0.04 -0.04 7.15 6.87 2fj6A1 TYR 7 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.77 2fj6A1 LEU 8 H -0.23 0.55 -0.25 -0.55 8.37 7.90 2fj6A1 LEU 8 HA -0.19 -0.03 0.33 -0.75 4.35 3.71 2fj6A1 LEU 8 HB2 -0.37 0.14 0.13 -0.04 1.64 1.50 2fj6A1 LEU 8 HB3 -0.25 0.14 -0.05 -0.04 1.64 1.44 2fj6A1 LEU 8 HG 0.08 0.00 0.03 -0.04 1.64 1.71 2fj6A1 LEU 8 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2fj6A1 LEU 8 HD23 0.31 -0.00 -0.08 -0.04 0.89 1.08 2fj6A1 LEU 9 H -0.21 0.25 -0.62 -0.55 8.37 7.24 2fj6A1 LEU 9 HA -0.17 0.02 0.31 -0.75 4.35 3.76 2fj6A1 LEU 9 HB2 -0.12 0.14 0.24 -0.04 1.64 1.87 2fj6A1 LEU 9 HB3 -0.12 -0.06 -0.02 -0.04 1.64 1.39 2fj6A1 LEU 9 HG -0.39 0.06 -0.02 -0.04 1.64 1.26 2fj6A1 LEU 9 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.78 2fj6A1 LEU 9 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2fj6A1 LYS 10 H -0.30 0.51 -0.48 -0.55 8.42 7.59 2fj6A1 LYS 10 HA -0.28 0.03 0.47 -0.75 4.32 3.79 2fj6A1 LYS 10 HB2 -0.33 -0.01 0.11 -0.04 1.87 1.60 2fj6A1 LYS 10 HB3 -0.72 0.13 0.08 -0.04 1.79 1.24 2fj6A1 LYS 10 HG2 -0.79 -0.04 -0.03 -0.04 1.46 0.55 2fj6A1 LYS 10 HG3 -0.36 -0.03 0.13 -0.04 1.46 1.17 2fj6A1 LYS 10 HD2 -0.22 -0.00 0.02 -0.04 1.69 1.45 2fj6A1 LYS 10 HD3 -0.36 0.01 0.00 -0.04 1.68 1.29 2fj6A1 LYS 10 HE2 -0.28 -0.02 0.00 -0.04 2.99 2.64 2fj6A1 LYS 10 HE3 -0.21 -0.01 0.02 -0.04 2.99 2.75 2fj6A1 TYR 11 H -0.20 0.55 -0.49 -0.55 8.29 7.59 2fj6A1 TYR 11 HA -0.37 0.11 0.83 -0.75 4.56 4.38 2fj6A1 TYR 11 HB2 -0.11 0.12 0.14 -0.04 3.06 3.17 2fj6A1 TYR 11 HB3 0.15 -0.10 0.19 -0.04 2.98 3.18 2fj6A1 TYR 11 HD2 -0.44 0.00 -0.02 -0.04 7.15 6.65 2fj6A1 TYR 11 HE2 -0.15 -0.01 -0.05 -0.04 6.85 6.60 2fj6A1 ARG 12 H -0.15 0.33 -0.43 -0.55 8.46 7.65 2fj6A1 ARG 12 HA -0.02 0.09 0.22 -0.75 4.34 3.88 2fj6A1 ARG 12 HB2 -0.13 -0.00 0.02 -0.04 1.90 1.75 2fj6A1 ARG 12 HB3 -0.14 -0.03 -0.03 -0.04 1.80 1.55 2fj6A1 ARG 12 HG2 -0.15 -0.03 0.02 -0.04 1.67 1.47 2fj6A1 ARG 12 HG3 -0.11 0.26 0.11 -0.04 1.67 1.89 2fj6A1 ARG 12 HD2 -0.10 -0.04 0.02 -0.04 3.22 3.07 2fj6A1 ARG 12 HD3 -0.11 0.02 0.03 -0.04 3.22 3.12 2fj6A1 HIS 13 H -0.17 -0.10 -1.22 -0.55 8.41 6.38 2fj6A1 HIS 13 HA 0.03 -0.02 0.20 -0.75 4.63 4.09 2fj6A1 HIS 13 HB2 0.04 0.21 -0.12 -0.04 3.26 3.35 2fj6A1 HIS 13 HB3 0.03 -0.13 -0.05 -0.04 3.20 3.00 2fj6A1 HIS 13 HD2 0.04 0.06 -0.04 -0.04 6.97 6.98 2fj6A1 HIS 13 HE1 -0.28 -0.01 -0.03 -0.04 7.75 7.38 2fj6A1 PRO 14 HA -0.02 0.15 0.35 -0.51 4.44 4.42 2fj6A1 PRO 14 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 2fj6A1 PRO 14 HB3 -0.04 0.03 0.05 -0.04 2.02 2.01 2fj6A1 PRO 14 HG2 -0.01 0.02 -0.05 -0.04 2.03 1.94 2fj6A1 PRO 14 HG3 -0.05 0.04 -0.02 -0.04 2.03 1.96 2fj6A1 PRO 14 HD2 -0.04 0.04 0.05 -0.04 3.68 3.69 2fj6A1 PRO 14 HD3 -0.07 0.10 -0.18 -0.04 3.65 3.46 2fj6A1 LYS 15 H 0.09 -0.09 -1.08 -0.55 8.42 6.79 2fj6A1 LYS 15 HA 0.03 0.18 0.64 -0.75 4.32 4.42 2fj6A1 LYS 15 HB2 0.05 -0.09 -0.01 -0.04 1.87 1.77 2fj6A1 LYS 15 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 2fj6A1 LYS 15 HG2 0.01 0.10 0.05 -0.04 1.46 1.58 2fj6A1 LYS 15 HG3 0.01 -0.05 -0.50 -0.04 1.46 0.88 2fj6A1 LYS 15 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2fj6A1 LYS 15 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 2fj6A1 LYS 15 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 2fj6A1 LYS 15 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 2fj6A1 PRO 16 HA -0.01 -0.11 0.24 -0.51 4.44 4.05 2fj6A1 PRO 16 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 2fj6A1 PRO 16 HB3 0.01 -0.07 -0.08 -0.04 2.02 1.83 2fj6A1 PRO 16 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 2fj6A1 PRO 16 HG3 0.04 0.14 0.03 -0.04 2.03 2.20 2fj6A1 PRO 16 HD2 0.03 0.10 0.04 -0.04 3.68 3.80 2fj6A1 PRO 16 HD3 0.05 0.42 -0.11 -0.04 3.65 3.97 2fj6A1 LYS 17 H -0.09 -0.07 0.15 -0.55 8.42 7.86 2fj6A1 LYS 17 HA -0.01 0.18 0.68 -0.75 4.32 4.42 2fj6A1 LYS 17 HB2 -0.01 -0.11 0.10 -0.04 1.87 1.82 2fj6A1 LYS 17 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 2fj6A1 LYS 17 HG2 0.01 0.03 0.10 -0.04 1.46 1.55 2fj6A1 LYS 17 HG3 0.02 0.34 -0.39 -0.04 1.46 1.39 2fj6A1 LYS 17 HD2 0.01 -0.07 -0.00 -0.04 1.69 1.59 2fj6A1 LYS 17 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2fj6A1 LYS 17 HE2 0.06 0.15 -0.02 -0.04 2.99 3.14 2fj6A1 LYS 17 HE3 0.04 -0.10 -0.00 -0.04 2.99 2.89 2fj6A1 ASP 18 H -0.12 0.09 0.22 -0.55 8.40 8.04 2fj6A1 ASP 18 HA -0.04 0.24 0.65 -0.75 4.63 4.72 2fj6A1 ASP 18 HB2 -0.15 -0.14 0.10 -0.04 2.71 2.48 2fj6A1 ASP 18 HB3 -0.06 0.02 0.18 -0.04 2.70 2.80 2fj6A1 SER 19 H -0.03 0.22 0.20 -0.55 8.46 8.30 2fj6A1 SER 19 HA 0.00 0.15 0.40 -0.75 4.49 4.29 2fj6A1 SER 19 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 2fj6A1 SER 19 HB3 -0.01 0.07 0.17 -0.04 3.93 4.12 2fj6A1 ILE 20 H -0.05 0.09 -0.14 -0.55 8.25 7.60 2fj6A1 ILE 20 HA 0.06 0.10 0.42 -0.75 4.18 4.01 2fj6A1 ILE 20 HB -0.05 -0.01 0.08 -0.04 1.89 1.86 2fj6A1 ILE 20 HG12 0.03 0.05 0.01 -0.04 1.49 1.53 2fj6A1 ILE 20 HG13 0.01 0.00 0.04 -0.04 1.21 1.22 2fj6A1 ILE 20 HG23 -0.18 -0.02 -0.14 -0.04 0.93 0.55 2fj6A1 ILE 20 HD13 -0.06 0.01 -0.01 -0.04 0.88 0.77 2fj6A1 SER 21 H -0.21 -0.00 -0.40 -0.55 8.46 7.29 2fj6A1 SER 21 HA -0.65 0.19 0.43 -0.75 4.49 3.71 2fj6A1 SER 21 HB2 -0.25 -0.05 0.22 -0.04 3.95 3.83 2fj6A1 SER 21 HB3 -0.59 0.14 0.08 -0.04 3.93 3.51 2fj6A1 GLU 22 H -0.04 0.48 -0.07 -0.55 8.60 8.42 2fj6A1 GLU 22 HA 0.04 0.09 0.38 -0.75 4.29 4.05 2fj6A1 GLU 22 HB2 0.05 0.02 -0.02 -0.04 2.09 2.09 2fj6A1 GLU 22 HB3 0.02 0.01 0.02 -0.04 1.99 1.99 2fj6A1 GLU 22 HG2 0.02 0.09 0.14 -0.04 2.34 2.55 2fj6A1 GLU 22 HG3 0.11 0.07 0.10 -0.04 2.34 2.58 2fj6A1 PHE 23 H 0.22 0.32 -0.35 -0.55 8.34 7.97 2fj6A1 PHE 23 HA 0.16 0.03 0.39 -0.75 4.62 4.45 2fj6A1 PHE 23 HB2 0.13 0.03 0.11 -0.04 3.15 3.37 2fj6A1 PHE 23 HB3 0.13 0.13 0.11 -0.04 3.06 3.39 2fj6A1 PHE 23 HD2 0.25 0.06 -0.17 -0.04 7.28 7.37 2fj6A1 PHE 23 HE2 0.37 0.01 -0.05 -0.04 7.38 7.68 2fj6A1 PHE 23 HZ 0.17 -0.00 -0.04 -0.04 7.32 7.41 2fj6A1 ALA 24 H 0.27 0.47 -0.21 -0.55 8.40 8.38 2fj6A1 ALA 24 HA 0.27 -0.06 0.34 -0.75 4.34 4.13 2fj6A1 ALA 24 HB3 0.24 0.04 0.11 -0.04 1.41 1.77 2fj6A1 ASN 25 H 0.11 0.41 -0.19 -0.55 8.53 8.32 2fj6A1 ASN 25 HA 0.09 0.08 0.37 -0.75 4.76 4.55 2fj6A1 ASN 25 HB2 0.06 -0.01 0.01 -0.04 2.88 2.90 2fj6A1 ASN 25 HB3 0.05 -0.01 0.08 -0.04 2.79 2.87 2fj6A1 ASN 25 HD21 0.05 0.14 0.07 -0.04 7.03 7.26 2fj6A1 ASN 25 HD22 0.12 -0.07 0.09 -0.04 7.74 7.84 2fj6A1 GLN 26 H 0.03 0.38 -0.29 -0.55 8.47 8.05 2fj6A1 GLN 26 HA 0.06 0.02 0.41 -0.75 4.36 4.08 2fj6A1 GLN 26 HB2 -0.02 0.05 0.12 -0.04 2.15 2.26 2fj6A1 GLN 26 HB3 -0.22 0.09 0.16 -0.04 2.02 2.01 2fj6A1 GLN 26 HG2 0.02 -0.04 -0.18 -0.04 2.40 2.16 2fj6A1 GLN 26 HG3 -0.04 -0.02 0.01 -0.04 2.39 2.30 2fj6A1 GLN 26 HE21 -0.54 -0.05 -0.12 -0.04 6.97 6.23 2fj6A1 GLN 26 HE22 -0.65 0.08 -0.25 -0.04 7.69 6.82 2fj6A1 ALA 27 H -0.12 0.78 -0.02 -0.55 8.40 8.50 2fj6A1 ALA 27 HA 0.13 -0.05 0.37 -0.75 4.34 4.04 2fj6A1 ALA 27 HB3 0.05 0.01 0.04 -0.04 1.41 1.48 2fj6A1 TYR 28 H 0.22 0.51 -0.45 -0.55 8.29 8.02 2fj6A1 TYR 28 HA 0.16 -0.01 0.30 -0.75 4.56 4.26 2fj6A1 TYR 28 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 2fj6A1 TYR 28 HB3 0.08 0.28 0.12 -0.04 2.98 3.42 2fj6A1 TYR 28 HD2 0.05 0.02 -0.10 -0.04 7.15 7.09 2fj6A1 TYR 28 HE2 0.07 -0.04 -0.03 -0.04 6.85 6.82 2fj6A1 GLU 29 H 0.23 0.46 -0.44 -0.55 8.60 8.30 2fj6A1 GLU 29 HA 0.16 0.07 0.57 -0.75 4.29 4.33 2fj6A1 GLU 29 HB2 0.11 0.06 0.06 -0.04 2.09 2.27 2fj6A1 GLU 29 HB3 0.07 -0.10 0.14 -0.04 1.99 2.06 2fj6A1 GLU 29 HG2 0.30 -0.05 -0.03 -0.04 2.34 2.52 2fj6A1 GLU 29 HG3 0.19 0.29 0.19 -0.04 2.34 2.97 2fj6A1 ASP 30 H 0.24 0.49 -0.54 -0.55 8.40 8.05 2fj6A1 ASP 30 HA 0.23 0.02 0.58 -0.75 4.63 4.71 2fj6A1 ASP 30 HB2 0.32 0.02 0.14 -0.04 2.71 3.15 2fj6A1 ASP 30 HB3 0.35 0.10 0.29 -0.04 2.70 3.40 2fj6A1 HIS 31 H 0.31 0.57 0.02 -0.55 8.41 8.76 2fj6A1 HIS 31 HA -0.11 0.11 0.35 -0.75 4.63 4.23 2fj6A1 HIS 31 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.29 2fj6A1 HIS 31 HB3 -0.04 -0.03 0.09 -0.04 3.20 3.18 2fj6A1 HIS 31 HD2 -0.04 -0.05 0.03 -0.04 6.97 6.86 2fj6A1 HIS 31 HE1 -0.31 0.09 0.08 -0.04 7.75 7.56 2fj6A1 SER 32 H 0.16 0.01 -0.55 -0.55 8.46 7.52 2fj6A1 SER 32 HA 0.03 0.17 0.66 -0.75 4.49 4.60 2fj6A1 SER 32 HB2 0.11 -0.01 0.05 -0.04 3.95 4.06 2fj6A1 SER 32 HB3 0.08 0.00 0.00 -0.04 3.93 3.97 2fj6A1 PHE 33 H 0.15 0.45 -0.33 -0.55 8.34 8.07 2fj6A1 PHE 33 HA -0.18 0.02 0.32 -0.75 4.62 4.02 2fj6A1 PHE 33 HB2 0.04 0.17 0.17 -0.04 3.15 3.49 2fj6A1 PHE 33 HB3 -0.24 -0.05 0.01 -0.04 3.06 2.73 2fj6A1 PHE 33 HD2 0.06 -0.05 -0.30 -0.04 7.28 6.95 2fj6A1 PHE 33 HE2 0.14 -0.06 -0.12 -0.04 7.38 7.31 2fj6A1 PHE 33 HZ 0.08 -0.08 -0.08 -0.04 7.32 7.20 2fj6A1 PRO 34 HA -0.23 0.11 0.39 -0.51 4.44 4.20 2fj6A1 PRO 34 HB2 -0.29 0.15 0.24 -0.04 2.28 2.34 2fj6A1 PRO 34 HB3 -0.44 0.04 0.11 -0.04 2.02 1.69 2fj6A1 PRO 34 HG2 -0.93 -0.01 0.12 -0.04 2.03 1.18 2fj6A1 PRO 34 HG3 -0.91 -0.00 0.08 -0.04 2.03 1.15 2fj6A1 PRO 34 HD2 -2.67 0.04 0.14 -0.04 3.68 1.15 2fj6A1 PRO 34 HD3 -1.48 0.18 0.16 -0.04 3.65 2.47 2fj6A1 LYS 35 H 0.00 0.79 0.19 -0.55 8.42 8.85 2fj6A1 LYS 35 HA 0.20 -0.10 0.30 -0.75 4.32 3.97 2fj6A1 LYS 35 HB2 -0.00 0.02 0.03 -0.04 1.87 1.88 2fj6A1 LYS 35 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 2fj6A1 LYS 35 HG2 -0.15 -0.10 -0.08 -0.04 1.46 1.09 2fj6A1 LYS 35 HG3 -0.10 0.33 0.08 -0.04 1.46 1.73 2fj6A1 LYS 35 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 2fj6A1 LYS 35 HD3 -0.20 -0.09 -0.04 -0.04 1.68 1.31 2fj6A1 LYS 35 HE2 -1.34 0.02 -0.04 -0.04 2.99 1.59 2fj6A1 LYS 35 HE3 -0.34 0.16 -0.00 -0.04 2.99 2.76 2fj6A1 THR 36 H -0.02 0.15 -0.29 -0.55 8.28 7.57 2fj6A1 THR 36 HA 0.01 0.14 0.66 -0.75 4.39 4.45 2fj6A1 THR 36 HB 0.01 0.01 0.03 -0.04 4.32 4.33 2fj6A1 THR 36 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 2fj6A1 SER 37 H 0.02 0.35 -0.78 -0.55 8.46 7.50 2fj6A1 SER 37 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 2fj6A1 SER 37 HB2 -0.04 0.27 -0.08 -0.04 3.95 4.05 2fj6A1 SER 37 HB3 -0.10 -0.03 -0.03 -0.04 3.93 3.72 2fj6A1 THR 38 H 0.07 0.22 0.05 -0.55 8.28 8.07 2fj6A1 THR 38 HA 0.12 0.19 0.98 -0.75 4.39 4.93 2fj6A1 THR 38 HB 0.19 -0.05 0.02 -0.04 4.32 4.44 2fj6A1 THR 38 HG23 0.11 0.02 0.07 -0.04 1.22 1.38 2fj6A1 ASP 39 H 0.03 0.29 0.06 -0.55 8.40 8.23 2fj6A1 ASP 39 HA 0.10 0.20 0.79 -0.75 4.63 4.96 2fj6A1 ASP 39 HB2 0.04 0.19 -0.11 -0.04 2.71 2.79 2fj6A1 ASP 39 HB3 -0.03 -0.02 0.03 -0.04 2.70 2.64 2fj6A1 TYR 40 H -0.26 0.26 0.12 -0.55 8.29 7.86 2fj6A1 TYR 40 HA -1.14 0.09 0.36 -0.75 4.56 3.12 2fj6A1 TYR 40 HB2 -1.08 0.07 0.14 -0.04 3.06 2.14 2fj6A1 TYR 40 HB3 -0.96 -0.03 0.13 -0.04 2.98 2.08 2fj6A1 TYR 40 HD2 -1.29 -0.01 -0.05 -0.04 7.15 5.76 2fj6A1 TYR 40 HE2 -0.36 0.02 -0.03 -0.04 6.85 6.44 2fj6A1 HIS 41 H -0.91 0.11 -0.11 -0.55 8.41 6.96 2fj6A1 HIS 41 HA -0.22 0.12 0.42 -0.75 4.63 4.19 2fj6A1 HIS 41 HB2 -0.06 -0.00 0.02 -0.04 3.26 3.18 2fj6A1 HIS 41 HB3 -0.06 0.08 0.03 -0.04 3.20 3.21 2fj6A1 HIS 41 HD2 0.09 0.04 -0.02 -0.04 6.97 7.05 2fj6A1 HIS 41 HE1 0.02 0.06 0.03 -0.04 7.75 7.82 2fj6A1 GLU 42 H -0.05 0.02 -0.18 -0.55 8.60 7.84 2fj6A1 GLU 42 HA -0.06 0.10 0.38 -0.75 4.29 3.96 2fj6A1 GLU 42 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 2fj6A1 GLU 42 HB3 -0.10 -0.02 0.07 -0.04 1.99 1.90 2fj6A1 GLU 42 HG2 -0.12 0.03 -0.14 -0.04 2.34 2.07 2fj6A1 GLU 42 HG3 -0.06 0.02 0.01 -0.04 2.34 2.27 2fj6A1 ILE 43 H -0.22 0.64 -0.01 -0.55 8.25 8.10 2fj6A1 ILE 43 HA -0.29 0.09 0.47 -0.75 4.18 3.69 2fj6A1 ILE 43 HB -0.25 0.09 0.08 -0.04 1.89 1.77 2fj6A1 ILE 43 HG12 -0.51 0.06 0.08 -0.04 1.49 1.08 2fj6A1 ILE 43 HG13 -0.23 -0.07 0.09 -0.04 1.21 0.96 2fj6A1 ILE 43 HG23 -0.51 -0.00 -0.11 -0.04 0.93 0.26 2fj6A1 ILE 43 HD13 0.10 -0.00 0.07 -0.04 0.88 1.02 2fj6A1 SER 44 H -0.41 0.47 -0.26 -0.55 8.46 7.71 2fj6A1 SER 44 HA -0.51 -0.03 0.40 -0.75 4.49 3.60 2fj6A1 SER 44 HB2 -0.39 0.11 0.30 -0.04 3.95 3.93 2fj6A1 SER 44 HB3 -0.29 -0.06 0.01 -0.04 3.93 3.55 2fj6A1 SER 45 H -0.17 0.54 -0.16 -0.55 8.46 8.12 2fj6A1 SER 45 HA -0.09 -0.00 0.40 -0.75 4.49 4.04 2fj6A1 SER 45 HB2 -0.06 0.13 0.06 -0.04 3.95 4.05 2fj6A1 SER 45 HB3 -0.05 -0.03 0.05 -0.04 3.93 3.85 2fj6A1 TYR 46 H -0.08 0.30 -0.41 -0.55 8.29 7.55 2fj6A1 TYR 46 HA -0.14 0.03 0.37 -0.75 4.56 4.06 2fj6A1 TYR 46 HB2 -0.27 0.04 0.16 -0.04 3.06 2.96 2fj6A1 TYR 46 HB3 -0.36 0.14 0.15 -0.04 2.98 2.87 2fj6A1 TYR 46 HD2 -0.28 -0.01 -0.05 -0.04 7.15 6.77 2fj6A1 TYR 46 HE2 -0.11 -0.01 -0.06 -0.04 6.85 6.62 2fj6A1 LEU 47 H -0.19 0.45 -0.32 -0.55 8.37 7.75 2fj6A1 LEU 47 HA -0.18 0.05 0.51 -0.75 4.35 3.97 2fj6A1 LEU 47 HB2 -0.16 0.14 0.15 -0.04 1.64 1.73 2fj6A1 LEU 47 HB3 0.04 -0.08 -0.05 -0.04 1.64 1.51 2fj6A1 LEU 47 HG -0.39 0.14 0.04 -0.04 1.64 1.39 2fj6A1 LEU 47 HD13 -1.05 -0.03 -0.01 -0.04 0.93 -0.20 2fj6A1 LEU 47 HD23 -0.26 -0.01 -0.03 -0.04 0.89 0.55 2fj6A1 GLU 48 H -0.09 0.48 0.01 -0.55 8.60 8.45 2fj6A1 GLU 48 HA 0.00 -0.01 0.34 -0.75 4.29 3.87 2fj6A1 GLU 48 HB2 -0.06 0.07 0.08 -0.04 2.09 2.14 2fj6A1 GLU 48 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 2fj6A1 GLU 48 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 2fj6A1 GLU 48 HG3 -0.06 0.19 0.09 -0.04 2.34 2.52 2fj6A1 LEU 49 H -0.11 0.32 -0.72 -0.55 8.37 7.32 2fj6A1 LEU 49 HA -0.07 -0.01 0.37 -0.75 4.35 3.89 2fj6A1 LEU 49 HB2 -0.23 0.18 0.11 -0.04 1.64 1.67 2fj6A1 LEU 49 HB3 -0.17 -0.08 0.03 -0.04 1.64 1.38 2fj6A1 LEU 49 HG -0.06 -0.01 -0.02 -0.04 1.64 1.50 2fj6A1 LEU 49 HD13 -0.04 -0.05 -0.24 -0.04 0.93 0.57 2fj6A1 LEU 49 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 2fj6A1 ASN 50 H -0.03 0.45 -0.70 -0.55 8.53 7.70 2fj6A1 ASN 50 HA -0.06 0.10 0.75 -0.75 4.76 4.79 2fj6A1 ASN 50 HB2 0.07 -0.01 0.12 -0.04 2.88 3.01 2fj6A1 ASN 50 HB3 -0.07 -0.09 0.08 -0.04 2.79 2.67 2fj6A1 ASN 50 HD21 -0.25 0.17 -0.03 -0.04 7.03 6.87 2fj6A1 ASN 50 HD22 -0.34 -0.00 -0.11 -0.04 7.74 7.24 2fj6A1 ALA 51 H -0.06 0.25 0.12 -0.55 8.40 8.17 2fj6A1 ALA 51 HA -0.04 0.06 0.38 -0.75 4.34 3.99 2fj6A1 ALA 51 HB3 -0.07 0.04 0.08 -0.04 1.41 1.42 2fj6A1 ASP 52 H -0.16 0.04 -0.62 -0.55 8.40 7.11 2fj6A1 ASP 52 HA -0.43 0.07 0.35 -0.75 4.63 3.87 2fj6A1 ASP 52 HB2 -0.53 0.02 0.02 -0.04 2.71 2.18 2fj6A1 ASP 52 HB3 -0.59 0.05 -0.02 -0.04 2.70 2.10 2fj6A1 TYR 53 H -0.07 0.52 -0.08 -0.55 8.29 8.12 2fj6A1 TYR 53 HA 0.24 0.14 0.67 -0.75 4.56 4.86 2fj6A1 TYR 53 HB2 0.02 0.27 0.12 -0.04 3.06 3.43 2fj6A1 TYR 53 HB3 0.20 -0.09 0.03 -0.04 2.98 3.07 2fj6A1 TYR 53 HD2 0.06 0.08 0.04 -0.04 7.15 7.29 2fj6A1 TYR 53 HE2 -0.13 0.02 -0.09 -0.04 6.85 6.61 2fj6A1 LEU 54 H 0.07 0.29 -0.21 -0.55 8.37 7.97 2fj6A1 LEU 54 HA 0.11 0.00 0.32 -0.75 4.35 4.03 2fj6A1 LEU 54 HB2 0.03 0.08 0.03 -0.04 1.64 1.74 2fj6A1 LEU 54 HB3 0.02 0.13 0.14 -0.04 1.64 1.89 2fj6A1 LEU 54 HG 0.06 -0.02 -0.15 -0.04 1.64 1.49 2fj6A1 LEU 54 HD13 0.04 -0.01 0.06 -0.04 0.93 0.97 2fj6A1 LEU 54 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2fj6A1 HIS 55 H 0.19 0.39 -0.39 -0.55 8.41 8.05 2fj6A1 HIS 55 HA 0.04 0.08 0.50 -0.75 4.63 4.49 2fj6A1 HIS 55 HB2 0.03 -0.03 0.15 -0.04 3.26 3.36 2fj6A1 HIS 55 HB3 0.01 0.04 0.07 -0.04 3.20 3.28 2fj6A1 HIS 55 HD2 0.01 -0.04 0.00 -0.04 6.97 6.89 2fj6A1 HIS 55 HE1 0.00 -0.05 0.02 -0.04 7.75 7.68 2fj6A1 THR 56 H 0.31 0.52 -0.74 -0.55 8.28 7.82 2fj6A1 THR 56 HA 0.04 0.10 0.69 -0.75 4.39 4.46 2fj6A1 THR 56 HB -0.14 0.11 -0.17 -0.04 4.32 4.08 2fj6A1 THR 56 HG23 0.56 0.01 0.01 -0.04 1.22 1.76 2fj6A1 MET 57 H 0.14 0.38 -0.02 -0.55 8.47 8.43 2fj6A1 MET 57 HA 0.18 0.09 0.46 -0.75 4.52 4.49 2fj6A1 MET 57 HB2 0.09 0.08 0.17 -0.04 2.15 2.45 2fj6A1 MET 57 HB3 0.09 -0.02 -0.00 -0.04 2.03 2.06 2fj6A1 MET 57 HG2 0.12 0.07 -0.04 -0.04 2.63 2.75 2fj6A1 MET 57 HG3 0.08 0.09 0.09 -0.04 2.56 2.78 2fj6A1 MET 57 HE3 0.06 -0.02 0.07 -0.04 2.10 2.17 2fj6A1 ALA 58 H 0.08 0.18 -0.18 -0.55 8.40 7.93 2fj6A1 ALA 58 HA 0.05 0.08 0.35 -0.75 4.34 4.07 2fj6A1 ALA 58 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 2fj6A1 THR 59 H 0.07 0.22 -0.58 -0.55 8.28 7.44 2fj6A1 THR 59 HA -0.00 0.03 0.44 -0.75 4.39 4.10 2fj6A1 THR 59 HB 0.04 0.26 0.13 -0.04 4.32 4.72 2fj6A1 THR 59 HG23 -0.04 0.04 -0.22 -0.04 1.22 0.95 2fj6A1 PHE 60 H 0.07 0.42 -0.04 -0.55 8.34 8.25 2fj6A1 PHE 60 HA -0.30 0.04 0.40 -0.75 4.62 4.01 2fj6A1 PHE 60 HB2 -0.17 0.05 0.11 -0.04 3.15 3.10 2fj6A1 PHE 60 HB3 -0.05 0.12 0.21 -0.04 3.06 3.30 2fj6A1 PHE 60 HD2 -0.14 0.03 -0.02 -0.04 7.28 7.11 2fj6A1 PHE 60 HE2 -0.56 0.01 -0.05 -0.04 7.38 6.74 2fj6A1 PHE 60 HZ -0.52 -0.06 -0.08 -0.04 7.32 6.62 2fj6A1 ASP 61 H 0.08 0.57 -0.10 -0.55 8.40 8.40 2fj6A1 ASP 61 HA -0.15 -0.00 0.37 -0.75 4.63 4.09 2fj6A1 ASP 61 HB2 0.03 0.10 0.07 -0.04 2.71 2.87 2fj6A1 ASP 61 HB3 0.04 -0.01 0.03 -0.04 2.70 2.71 2fj6A1 GLU 62 H -0.02 0.36 -0.41 -0.55 8.60 7.99 2fj6A1 GLU 62 HA 0.01 0.03 0.44 -0.75 4.29 4.01 2fj6A1 GLU 62 HB2 0.00 0.14 0.18 -0.04 2.09 2.37 2fj6A1 GLU 62 HB3 -0.01 0.07 0.15 -0.04 1.99 2.15 2fj6A1 GLU 62 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 2fj6A1 GLU 62 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.23 2fj6A1 ALA 63 H -0.03 0.66 -0.08 -0.55 8.40 8.40 2fj6A1 ALA 63 HA 0.09 0.00 0.42 -0.75 4.34 4.10 2fj6A1 ALA 63 HB3 0.17 0.03 0.11 -0.04 1.41 1.69 2fj6A1 TRP 64 H -0.03 0.76 -0.08 -0.55 7.97 8.07 2fj6A1 TRP 64 HA 0.05 -0.04 0.40 -0.75 4.62 4.28 2fj6A1 TRP 64 HB2 -0.72 0.06 0.10 -0.04 3.23 2.64 2fj6A1 TRP 64 HB3 -0.26 0.14 0.12 -0.04 3.23 3.20 2fj6A1 TRP 64 HD1 -0.22 0.07 -0.17 -0.04 7.22 6.85 2fj6A1 TRP 64 HE1 -0.16 0.03 -0.01 -0.04 10.20 10.02 2fj6A1 TRP 64 HE3 -0.51 0.07 -0.04 -0.04 7.59 7.07 2fj6A1 TRP 64 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.40 2fj6A1 TRP 64 HZ3 -0.25 0.01 -0.11 -0.04 7.13 6.74 2fj6A1 TRP 64 HH2 -0.06 -0.02 -0.30 -0.04 7.19 6.76 2fj6A1 ASP 65 H 0.11 0.53 -0.19 -0.55 8.40 8.30 2fj6A1 ASP 65 HA 0.05 -0.03 0.36 -0.75 4.63 4.26 2fj6A1 ASP 65 HB2 0.03 -0.00 0.13 -0.04 2.71 2.83 2fj6A1 ASP 65 HB3 0.02 0.21 0.18 -0.04 2.70 3.08 2fj6A1 GLN 66 H 0.05 0.41 -0.38 -0.55 8.47 8.00 2fj6A1 GLN 66 HA 0.00 0.04 0.49 -0.75 4.36 4.14 2fj6A1 GLN 66 HB2 0.11 0.14 0.18 -0.04 2.15 2.55 2fj6A1 GLN 66 HB3 0.09 -0.04 0.03 -0.04 2.02 2.06 2fj6A1 GLN 66 HG2 0.02 0.10 0.07 -0.04 2.40 2.55 2fj6A1 GLN 66 HG3 0.02 -0.08 0.00 -0.04 2.39 2.30 2fj6A1 GLN 66 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 2fj6A1 GLN 66 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.63 2fj6A1 TYR 67 H 0.05 0.66 0.05 -0.55 8.29 8.51 2fj6A1 TYR 67 HA -0.65 0.04 0.40 -0.75 4.56 3.59 2fj6A1 TYR 67 HB2 -0.16 0.03 0.09 -0.04 3.06 2.98 2fj6A1 TYR 67 HB3 -0.58 0.05 0.26 -0.04 2.98 2.66 2fj6A1 TYR 67 HD2 -0.93 0.03 -0.07 -0.04 7.15 6.14 2fj6A1 TYR 67 HE2 -0.26 0.09 -0.07 -0.04 6.85 6.58 2fj6A1 GLU 68 H -0.25 0.75 0.05 -0.55 8.60 8.60 2fj6A1 GLU 68 HA -0.23 -0.06 0.45 -0.75 4.29 3.70 2fj6A1 GLU 68 HB2 -0.09 -0.01 0.05 -0.04 2.09 2.00 2fj6A1 GLU 68 HB3 -0.21 -0.04 0.10 -0.04 1.99 1.80 2fj6A1 GLU 68 HG2 0.01 -0.08 -0.03 -0.04 2.34 2.19 2fj6A1 GLU 68 HG3 -0.09 0.12 0.10 -0.04 2.34 2.43 2fj6A1 SER 69 H -0.11 0.38 -0.46 -0.55 8.46 7.73 2fj6A1 SER 69 HA -0.03 0.01 0.31 -0.75 4.49 4.02 2fj6A1 SER 69 HB2 -0.03 0.05 0.16 -0.04 3.95 4.09 2fj6A1 SER 69 HB3 -0.04 0.16 0.22 -0.04 3.93 4.22 2fj6A1 GLU 70 H -0.23 0.46 -0.32 -0.55 8.60 7.97 2fj6A1 GLU 70 HA -0.08 0.08 0.62 -0.75 4.29 4.16 2fj6A1 GLU 70 HB2 -0.41 0.05 0.12 -0.04 2.09 1.81 2fj6A1 GLU 70 HB3 -0.10 -0.05 0.08 -0.04 1.99 1.88 2fj6A1 GLU 70 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.25 2fj6A1 GLU 70 HG3 -0.09 -0.03 0.00 -0.04 2.34 2.19 2fj6A1 VAL 71 H -0.36 0.37 0.00 -0.55 8.24 7.70 2fj6A1 VAL 71 HA -0.18 0.16 0.81 -0.75 4.13 4.17 2fj6A1 VAL 71 HB -0.33 -0.09 0.14 -0.04 2.12 1.80 2fj6A1 VAL 71 HG13 -0.11 0.00 -0.03 -0.04 0.97 0.78 2fj6A1 VAL 71 HG23 -0.89 0.05 -0.05 -0.04 0.95 0.02 2fj6A1 HIS 72 H -0.07 0.27 0.32 -0.55 8.41 8.38 2fj6A1 HIS 72 HA -0.06 0.03 0.41 -0.75 4.63 4.25 2fj6A1 HIS 72 HB2 -0.08 -0.18 0.20 -0.04 3.26 3.17 2fj6A1 HIS 72 HB3 -0.07 0.03 -0.11 -0.04 3.20 3.01 2fj6A1 HIS 72 HD2 -0.02 0.00 -0.00 -0.04 6.97 6.90 2fj6A1 HIS 72 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2fj6A1 GLY 73 H -0.06 -0.03 -0.95 -0.55 8.43 6.84 2fj6A1 GLY 73 HA2 -0.04 0.07 0.73 -0.51 4.01 4.26 2fj6A1 GLY 73 HA3 -0.02 0.27 0.29 -0.51 4.01 4.03 2fj6A1 ARG 74 H -0.06 0.12 -0.25 -0.55 8.46 7.72 2fj6A1 ARG 74 HA -0.03 0.11 0.34 -0.75 4.34 4.00 2fj6A1 ARG 74 HB2 -0.07 0.20 -0.22 -0.04 1.90 1.77 2fj6A1 ARG 74 HB3 -0.05 -0.00 0.03 -0.04 1.80 1.74 2fj6A1 ARG 74 HG2 -0.02 -0.16 0.17 -0.04 1.67 1.62 2fj6A1 ARG 74 HG3 -0.04 0.09 0.11 -0.04 1.67 1.79 2fj6A1 ARG 74 HD2 -0.03 0.00 0.03 -0.04 3.22 3.18 2fj6A1 ARG 74 HD3 -0.05 0.07 -0.01 -0.04 3.22 3.18 2fj6A1 LEU 75 H 0.00 0.14 0.14 -0.55 8.37 8.11 2fj6A1 LEU 75 HA 0.15 0.13 0.64 -0.75 4.35 4.52 2fj6A1 LEU 75 HB2 0.03 -0.00 0.16 -0.04 1.64 1.79 2fj6A1 LEU 75 HB3 0.11 0.01 0.26 -0.04 1.64 1.98 2fj6A1 LEU 75 HG 0.05 -0.00 0.06 -0.04 1.64 1.70 2fj6A1 LEU 75 HD13 0.10 0.01 0.04 -0.04 0.93 1.04 2fj6A1 LEU 75 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 2fj6A1 GLU 76 H -0.00 0.52 -0.76 -0.55 8.60 7.81 2fj6A1 GLU 76 HA -0.16 0.12 0.65 -0.75 4.29 4.14 2fj6A1 GLU 76 HB2 -0.06 0.23 0.13 -0.04 2.09 2.35 2fj6A1 GLU 76 HB3 -0.09 -0.07 0.14 -0.04 1.99 1.93 2fj6A1 GLU 76 HG2 -0.06 -0.20 -0.15 -0.04 2.34 1.89 2fj6A1 GLU 76 HG3 -0.09 0.05 -0.08 -0.04 2.34 2.18 2fj6A1 HIS 77 H -0.07 0.16 -0.69 -0.55 8.41 7.26 2fj6A1 HIS 77 HA 0.14 -0.06 0.37 -0.75 4.63 4.33 2fj6A1 HIS 77 HB2 0.00 0.08 0.01 -0.04 3.26 3.32 2fj6A1 HIS 77 HB3 0.05 0.00 0.07 -0.04 3.20 3.28 2fj6A1 HIS 77 HD2 -0.01 0.01 -0.11 -0.04 6.97 6.82 2fj6A1 HIS 77 HE1 0.01 -0.01 0.08 -0.04 7.75 7.78 2fj6A1 HIS 78 H 0.36 -0.08 0.16 -0.55 8.41 8.31 2fj6A1 HIS 78 HA -0.05 0.21 0.72 -0.75 4.63 4.76 2fj6A1 HIS 78 HB2 -0.00 0.20 -0.15 -0.04 3.26 3.28 2fj6A1 HIS 78 HB3 0.07 -0.14 0.13 -0.04 3.20 3.21 2fj6A1 HIS 78 HD2 0.02 0.07 0.03 -0.04 6.97 7.04 2fj6A1 HIS 78 HE1 0.07 -0.03 -0.04 -0.04 7.75 7.71 2fj6A1 HIS 79 H 0.52 0.13 0.17 -0.55 8.41 8.68 2fj6A1 HIS 79 HA -0.11 0.10 0.40 -0.75 4.63 4.26 2fj6A1 HIS 79 HB2 0.02 0.03 0.06 -0.04 3.26 3.33 2fj6A1 HIS 79 HB3 0.04 0.03 0.15 -0.04 3.20 3.38 2fj6A1 HIS 79 HD2 -0.03 0.02 -0.04 -0.04 6.97 6.87 2fj6A1 HIS 79 HE1 0.06 0.09 0.06 -0.04 7.75 7.91 2fj6A1 HIS 80 H -0.84 -0.02 -0.22 -0.55 8.41 6.79 2fj6A1 HIS 80 HA -0.25 0.17 0.75 -0.75 4.63 4.55 2fj6A1 HIS 80 HB2 -0.92 0.00 0.05 -0.04 3.26 2.35 2fj6A1 HIS 80 HB3 -0.33 -0.02 0.14 -0.04 3.20 2.95 2fj6A1 HIS 80 HD2 -0.17 0.07 0.02 -0.04 6.97 6.85 2fj6A1 HIS 80 HE1 -0.42 0.02 -0.04 -0.04 7.75 7.28 2fj6A1 HIS 81 H 0.01 0.27 0.01 -0.55 8.41 8.15 2fj6A1 HIS 81 HA -0.02 0.16 0.42 -0.75 4.63 4.43 2fj6A1 HIS 81 HB2 -0.13 -0.03 0.15 -0.04 3.26 3.22 2fj6A1 HIS 81 HB3 -0.10 0.01 0.14 -0.04 3.20 3.21 2fj6A1 HIS 81 HD2 -0.06 -0.03 -0.02 -0.04 6.97 6.80 2fj6A1 HIS 81 HE1 -0.10 -0.08 0.04 -0.04 7.75 7.56 2fj6A1 HIS 82 H -0.18 0.41 -0.82 -0.55 8.41 7.28 2fj6A1 HIS 82 HA -0.19 0.24 0.67 -0.75 4.63 4.60 2fj6A1 HIS 82 HB2 -0.70 -0.00 -0.07 -0.04 3.26 2.45 2fj6A1 HIS 82 HB3 -0.23 0.02 -0.00 -0.04 3.20 2.94 2fj6A1 HIS 82 HD2 -0.11 -0.00 -0.04 -0.04 6.97 6.78 2fj6A1 HIS 82 HE1 -0.03 0.00 -0.07 -0.04 7.75 7.61