============================================================================= 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 -1.012 -0.356 0.758 -99.200 -91.000 TYR 5 0.840 -8.693 -4.366 -0.264 -99.200 -91.000 HIS 6 0.900 -10.904 1.031 0.856 -99.200 -91.000 TYR 7 0.840 -2.109 4.328 -3.493 -99.200 -91.000 TYR 11 0.840 -1.563 2.338 -8.636 -99.200 -91.000 HIS 13 0.900 -8.836 -7.045 -10.846 -99.200 -91.000 PHE 23 1.000 1.425 -6.211 -3.128 -99.200 -91.000 TYR 28 0.840 -10.044 -7.979 -6.840 -99.200 -91.000 HIS 31 0.900 -11.135 -12.423 -1.001 -99.200 -91.000 PHE 33 1.000 -3.415 -5.307 1.946 -99.200 -91.000 TYR 40 0.840 7.164 -0.772 6.393 -99.200 -91.000 HIS 41 0.900 7.138 -3.752 13.177 -99.200 -91.000 TYR 46 0.840 -1.607 -11.578 7.016 -99.200 -91.000 TYR 53 0.840 0.908 -11.537 -0.697 -99.200 -91.000 HIS 55 0.900 10.123 -16.419 -1.590 -99.200 -91.000 PHE 60 1.000 4.246 -3.817 2.370 -99.200 -91.000 TRP 64 1.040 4.322 2.124 3.605 -99.200 -91.000 TRP6 64 1.020 2.367 1.125 4.570 -99.200 -91.000 TYR 67 0.840 -0.973 4.484 1.275 -99.200 -91.000 HIS 72 0.900 5.492 13.658 3.052 -99.200 -91.000 HIS 77 0.900 0.639 21.398 10.723 -99.200 -91.000 HIS 78 0.900 -4.821 26.081 8.119 -99.200 -91.000 HIS 79 0.900 2.556 27.862 3.825 -99.200 -91.000 HIS 80 0.900 -1.188 28.087 10.750 -99.200 -91.000 HIS 81 0.900 4.909 34.462 7.658 -99.200 -91.000 HIS 82 0.900 4.359 29.597 12.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fj6A6 MET 1 HA 0.03 -0.02 0.17 -0.75 4.52 3.95 2fj6A6 MET 1 HB2 0.15 -0.07 -0.11 -0.04 2.15 2.07 2fj6A6 MET 1 HB3 0.16 -0.02 -0.07 -0.04 2.03 2.06 2fj6A6 MET 1 HG2 0.09 -0.00 0.03 -0.04 2.63 2.70 2fj6A6 MET 1 HG3 0.11 -0.03 -0.01 -0.04 2.56 2.59 2fj6A6 MET 1 HE3 0.04 -0.00 0.00 -0.04 2.10 2.10 2fj6A6 LYS 2 H 0.11 0.14 -0.01 -0.55 8.42 8.11 2fj6A6 LYS 2 HA 0.09 0.14 0.71 -0.75 4.32 4.49 2fj6A6 LYS 2 HB2 0.13 0.02 0.02 -0.04 1.87 2.00 2fj6A6 LYS 2 HB3 0.09 0.04 0.05 -0.04 1.79 1.92 2fj6A6 LYS 2 HG2 0.23 -0.07 0.13 -0.04 1.46 1.70 2fj6A6 LYS 2 HG3 0.22 -0.01 0.02 -0.04 1.46 1.65 2fj6A6 LYS 2 HD2 0.21 0.01 -0.00 -0.04 1.69 1.87 2fj6A6 LYS 2 HD3 0.10 0.02 0.00 -0.04 1.68 1.77 2fj6A6 LYS 2 HE2 0.04 -0.03 0.04 -0.04 2.99 3.00 2fj6A6 LYS 2 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2fj6A6 SER 3 H 0.03 0.31 0.12 -0.55 8.46 8.37 2fj6A6 SER 3 HA 0.02 0.02 0.33 -0.75 4.49 4.10 2fj6A6 SER 3 HB2 -0.83 -0.03 0.06 -0.04 3.95 3.11 2fj6A6 SER 3 HB3 -0.48 -0.03 0.11 -0.04 3.93 3.48 2fj6A6 PHE 4 H 0.16 0.15 0.01 -0.55 8.34 8.10 2fj6A6 PHE 4 HA -0.54 0.10 0.35 -0.75 4.62 3.78 2fj6A6 PHE 4 HB2 -0.32 -0.01 0.06 -0.04 3.15 2.84 2fj6A6 PHE 4 HB3 0.16 0.05 0.03 -0.04 3.06 3.26 2fj6A6 PHE 4 HD2 -0.83 0.03 -0.26 -0.04 7.28 6.18 2fj6A6 PHE 4 HE2 -0.11 0.02 -0.09 -0.04 7.38 7.16 2fj6A6 PHE 4 HZ 0.08 -0.01 -0.10 -0.04 7.32 7.24 2fj6A6 TYR 5 H 0.25 0.08 -0.46 -0.55 8.29 7.61 2fj6A6 TYR 5 HA -0.22 0.08 0.31 -0.75 4.56 3.97 2fj6A6 TYR 5 HB2 0.08 0.03 -0.04 -0.04 3.06 3.09 2fj6A6 TYR 5 HB3 -0.04 -0.01 0.02 -0.04 2.98 2.91 2fj6A6 TYR 5 HD2 -0.20 -0.05 -0.11 -0.04 7.15 6.75 2fj6A6 TYR 5 HE2 -0.08 0.08 -0.07 -0.04 6.85 6.74 2fj6A6 HIS 6 H -0.07 0.25 -0.16 -0.55 8.41 7.89 2fj6A6 HIS 6 HA -0.11 0.06 0.41 -0.75 4.63 4.24 2fj6A6 HIS 6 HB2 0.05 0.15 -0.03 -0.04 3.26 3.40 2fj6A6 HIS 6 HB3 0.01 -0.01 -0.02 -0.04 3.20 3.14 2fj6A6 HIS 6 HD2 0.07 -0.00 -0.03 -0.04 6.97 6.96 2fj6A6 HIS 6 HE1 0.19 0.01 -0.03 -0.04 7.75 7.88 2fj6A6 TYR 7 H 0.04 0.49 -0.16 -0.55 8.29 8.11 2fj6A6 TYR 7 HA -0.01 0.03 0.37 -0.75 4.56 4.19 2fj6A6 TYR 7 HB2 -0.01 0.07 0.09 -0.04 3.06 3.17 2fj6A6 TYR 7 HB3 -0.68 0.09 0.17 -0.04 2.98 2.52 2fj6A6 TYR 7 HD2 -0.22 0.02 -0.11 -0.04 7.15 6.80 2fj6A6 TYR 7 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 2fj6A6 LEU 8 H -0.25 0.54 -0.22 -0.55 8.37 7.90 2fj6A6 LEU 8 HA -0.06 -0.03 0.35 -0.75 4.35 3.85 2fj6A6 LEU 8 HB2 -0.25 0.07 0.11 -0.04 1.64 1.53 2fj6A6 LEU 8 HB3 -0.27 0.14 -0.04 -0.04 1.64 1.44 2fj6A6 LEU 8 HG 0.06 0.01 0.03 -0.04 1.64 1.70 2fj6A6 LEU 8 HD13 0.15 -0.02 -0.03 -0.04 0.93 0.98 2fj6A6 LEU 8 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.88 2fj6A6 LEU 9 H -0.19 0.26 -0.54 -0.55 8.37 7.36 2fj6A6 LEU 9 HA -0.08 0.03 0.36 -0.75 4.35 3.90 2fj6A6 LEU 9 HB2 -0.11 0.11 0.24 -0.04 1.64 1.84 2fj6A6 LEU 9 HB3 -0.08 -0.07 0.00 -0.04 1.64 1.45 2fj6A6 LEU 9 HG -0.41 0.07 -0.01 -0.04 1.64 1.26 2fj6A6 LEU 9 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.75 2fj6A6 LEU 9 HD23 0.06 -0.01 0.03 -0.04 0.89 0.92 2fj6A6 LYS 10 H -0.16 0.52 -0.47 -0.55 8.42 7.76 2fj6A6 LYS 10 HA -0.17 0.01 0.44 -0.75 4.32 3.85 2fj6A6 LYS 10 HB2 -0.46 0.13 0.12 -0.04 1.87 1.62 2fj6A6 LYS 10 HB3 -0.39 -0.09 0.06 -0.04 1.79 1.33 2fj6A6 LYS 10 HG2 -0.15 -0.07 0.02 -0.04 1.46 1.22 2fj6A6 LYS 10 HG3 -0.20 0.20 0.15 -0.04 1.46 1.57 2fj6A6 LYS 10 HD2 -0.42 0.01 0.06 -0.04 1.69 1.30 2fj6A6 LYS 10 HD3 -0.20 -0.05 0.02 -0.04 1.68 1.41 2fj6A6 LYS 10 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.88 2fj6A6 LYS 10 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.94 2fj6A6 TYR 11 H 0.08 0.43 -0.27 -0.55 8.29 7.98 2fj6A6 TYR 11 HA -0.07 0.05 0.58 -0.75 4.56 4.36 2fj6A6 TYR 11 HB2 -0.05 0.18 0.11 -0.04 3.06 3.26 2fj6A6 TYR 11 HB3 -0.01 -0.11 0.13 -0.04 2.98 2.95 2fj6A6 TYR 11 HD2 -0.18 0.05 0.00 -0.04 7.15 6.99 2fj6A6 TYR 11 HE2 -0.38 -0.02 -0.06 -0.04 6.85 6.35 2fj6A6 ARG 12 H -0.01 0.27 -0.85 -0.55 8.46 7.32 2fj6A6 ARG 12 HA 0.10 0.05 0.24 -0.75 4.34 3.97 2fj6A6 ARG 12 HB2 -0.03 0.10 -0.09 -0.04 1.90 1.84 2fj6A6 ARG 12 HB3 -0.04 -0.10 0.03 -0.04 1.80 1.65 2fj6A6 ARG 12 HG2 -0.08 -0.05 0.00 -0.04 1.67 1.51 2fj6A6 ARG 12 HG3 0.20 0.03 0.04 -0.04 1.67 1.90 2fj6A6 ARG 12 HD2 0.04 -0.07 0.02 -0.04 3.22 3.16 2fj6A6 ARG 12 HD3 0.03 0.19 0.10 -0.04 3.22 3.50 2fj6A6 HIS 13 H -0.08 0.03 0.02 -0.55 8.41 7.84 2fj6A6 HIS 13 HA -0.02 0.12 0.45 -0.75 4.63 4.41 2fj6A6 HIS 13 HB2 -0.09 -0.05 0.16 -0.04 3.26 3.24 2fj6A6 HIS 13 HB3 -0.10 0.16 -0.28 -0.04 3.20 2.94 2fj6A6 HIS 13 HD2 -0.22 -0.00 0.07 -0.04 6.97 6.77 2fj6A6 HIS 13 HE1 -0.42 -0.01 -0.04 -0.04 7.75 7.23 2fj6A6 PRO 14 HA -0.22 0.14 0.59 -0.51 4.44 4.44 2fj6A6 PRO 14 HB2 -0.08 0.01 0.15 -0.04 2.28 2.32 2fj6A6 PRO 14 HB3 -0.14 0.03 0.07 -0.04 2.02 1.94 2fj6A6 PRO 14 HG2 -0.04 -0.05 0.04 -0.04 2.03 1.93 2fj6A6 PRO 14 HG3 -0.07 0.08 0.00 -0.04 2.03 2.00 2fj6A6 PRO 14 HD2 -0.00 0.16 -0.10 -0.04 3.68 3.69 2fj6A6 PRO 14 HD3 -0.05 0.05 0.00 -0.04 3.65 3.61 2fj6A6 LYS 15 H -0.04 0.12 0.02 -0.55 8.42 7.96 2fj6A6 LYS 15 HA -0.01 0.25 0.88 -0.75 4.32 4.69 2fj6A6 LYS 15 HB2 -0.02 -0.05 0.19 -0.04 1.87 1.95 2fj6A6 LYS 15 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 2fj6A6 LYS 15 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.41 2fj6A6 LYS 15 HG3 -0.04 -0.07 -0.31 -0.04 1.46 0.99 2fj6A6 LYS 15 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.60 2fj6A6 LYS 15 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2fj6A6 LYS 15 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2fj6A6 LYS 15 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2fj6A6 PRO 16 HA 0.05 0.01 0.40 -0.51 4.44 4.38 2fj6A6 PRO 16 HB2 0.06 -0.04 -0.23 -0.04 2.28 2.03 2fj6A6 PRO 16 HB3 0.07 0.11 -0.26 -0.04 2.02 1.89 2fj6A6 PRO 16 HG2 0.04 0.01 -0.06 -0.04 2.03 1.98 2fj6A6 PRO 16 HG3 0.05 0.09 -0.10 -0.04 2.03 2.02 2fj6A6 PRO 16 HD2 0.01 0.13 0.14 -0.04 3.68 3.92 2fj6A6 PRO 16 HD3 0.01 0.23 -0.52 -0.04 3.65 3.33 2fj6A6 LYS 17 H 0.06 -0.10 0.19 -0.55 8.42 8.01 2fj6A6 LYS 17 HA 0.04 0.18 0.62 -0.75 4.32 4.40 2fj6A6 LYS 17 HB2 0.03 -0.02 -0.02 -0.04 1.87 1.81 2fj6A6 LYS 17 HB3 0.03 0.14 -0.03 -0.04 1.79 1.89 2fj6A6 LYS 17 HG2 0.03 0.17 -0.15 -0.04 1.46 1.47 2fj6A6 LYS 17 HG3 0.04 -0.25 0.14 -0.04 1.46 1.35 2fj6A6 LYS 17 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2fj6A6 LYS 17 HD3 0.02 0.05 -0.04 -0.04 1.68 1.68 2fj6A6 LYS 17 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2fj6A6 LYS 17 HE3 0.03 0.07 0.01 -0.04 2.99 3.06 2fj6A6 ASP 18 H 0.06 0.01 0.23 -0.55 8.40 8.15 2fj6A6 ASP 18 HA 0.05 0.22 0.66 -0.75 4.63 4.80 2fj6A6 ASP 18 HB2 0.06 -0.11 0.12 -0.04 2.71 2.74 2fj6A6 ASP 18 HB3 0.05 0.02 0.16 -0.04 2.70 2.88 2fj6A6 SER 19 H 0.06 0.22 0.19 -0.55 8.46 8.38 2fj6A6 SER 19 HA 0.09 0.14 0.36 -0.75 4.49 4.33 2fj6A6 SER 19 HB2 0.06 0.01 0.06 -0.04 3.95 4.03 2fj6A6 SER 19 HB3 0.09 0.04 0.08 -0.04 3.93 4.10 2fj6A6 ILE 20 H 0.05 0.08 -0.19 -0.55 8.25 7.64 2fj6A6 ILE 20 HA 0.09 0.10 0.39 -0.75 4.18 4.00 2fj6A6 ILE 20 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 2fj6A6 ILE 20 HG12 -0.21 0.06 -0.05 -0.04 1.49 1.26 2fj6A6 ILE 20 HG13 -0.05 -0.02 0.05 -0.04 1.21 1.15 2fj6A6 ILE 20 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.70 2fj6A6 ILE 20 HD13 -0.18 0.02 -0.02 -0.04 0.88 0.66 2fj6A6 SER 21 H 0.08 0.02 -0.31 -0.55 8.46 7.70 2fj6A6 SER 21 HA 0.12 0.20 0.43 -0.75 4.49 4.49 2fj6A6 SER 21 HB2 0.08 -0.05 0.16 -0.04 3.95 4.11 2fj6A6 SER 21 HB3 0.09 0.15 0.09 -0.04 3.93 4.22 2fj6A6 GLU 22 H 0.11 0.47 -0.13 -0.55 8.60 8.50 2fj6A6 GLU 22 HA 0.10 0.07 0.33 -0.75 4.29 4.04 2fj6A6 GLU 22 HB2 0.14 0.06 0.02 -0.04 2.09 2.27 2fj6A6 GLU 22 HB3 0.09 0.01 0.01 -0.04 1.99 2.06 2fj6A6 GLU 22 HG2 0.08 -0.11 -0.16 -0.04 2.34 2.10 2fj6A6 GLU 22 HG3 0.09 0.09 -0.19 -0.04 2.34 2.28 2fj6A6 PHE 23 H 0.28 0.37 -0.37 -0.55 8.34 8.07 2fj6A6 PHE 23 HA 0.19 -0.01 0.38 -0.75 4.62 4.43 2fj6A6 PHE 23 HB2 0.16 -0.00 0.09 -0.04 3.15 3.35 2fj6A6 PHE 23 HB3 0.13 0.21 0.12 -0.04 3.06 3.48 2fj6A6 PHE 23 HD2 0.25 0.05 -0.10 -0.04 7.28 7.43 2fj6A6 PHE 23 HE2 0.39 0.01 -0.06 -0.04 7.38 7.68 2fj6A6 PHE 23 HZ 0.26 -0.01 -0.05 -0.04 7.32 7.48 2fj6A6 ALA 24 H 0.23 0.40 -0.25 -0.55 8.40 8.24 2fj6A6 ALA 24 HA 0.10 -0.06 0.34 -0.75 4.34 3.96 2fj6A6 ALA 24 HB3 0.13 0.07 0.12 -0.04 1.41 1.68 2fj6A6 ASN 25 H 0.10 0.36 -0.17 -0.55 8.53 8.27 2fj6A6 ASN 25 HA 0.08 0.06 0.39 -0.75 4.76 4.54 2fj6A6 ASN 25 HB2 0.07 0.04 0.11 -0.04 2.88 3.06 2fj6A6 ASN 25 HB3 0.08 -0.02 0.05 -0.04 2.79 2.87 2fj6A6 ASN 25 HD21 0.12 0.11 -0.01 -0.04 7.03 7.21 2fj6A6 ASN 25 HD22 0.06 -0.08 -0.21 -0.04 7.74 7.47 2fj6A6 GLN 26 H 0.03 0.48 -0.14 -0.55 8.47 8.29 2fj6A6 GLN 26 HA 0.03 0.02 0.41 -0.75 4.36 4.07 2fj6A6 GLN 26 HB2 0.02 0.05 0.11 -0.04 2.15 2.29 2fj6A6 GLN 26 HB3 -0.05 0.04 0.12 -0.04 2.02 2.08 2fj6A6 GLN 26 HG2 -0.13 -0.03 -0.07 -0.04 2.40 2.14 2fj6A6 GLN 26 HG3 0.03 -0.05 -0.11 -0.04 2.39 2.23 2fj6A6 GLN 26 HE21 -0.12 -0.04 -0.04 -0.04 6.97 6.72 2fj6A6 GLN 26 HE22 -0.05 0.00 -0.02 -0.04 7.69 7.58 2fj6A6 ALA 27 H -0.22 0.87 -0.00 -0.55 8.40 8.50 2fj6A6 ALA 27 HA 0.05 -0.08 0.37 -0.75 4.34 3.93 2fj6A6 ALA 27 HB3 -0.28 0.02 0.04 -0.04 1.41 1.15 2fj6A6 TYR 28 H 0.09 0.45 -0.58 -0.55 8.29 7.71 2fj6A6 TYR 28 HA -0.00 -0.01 0.32 -0.75 4.56 4.11 2fj6A6 TYR 28 HB2 -0.19 0.14 0.07 -0.04 3.06 3.04 2fj6A6 TYR 28 HB3 -0.16 0.17 0.08 -0.04 2.98 3.03 2fj6A6 TYR 28 HD2 -0.17 0.02 -0.14 -0.04 7.15 6.82 2fj6A6 TYR 28 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.69 2fj6A6 GLU 29 H 0.10 0.47 -0.33 -0.55 8.60 8.30 2fj6A6 GLU 29 HA -0.10 0.08 0.58 -0.75 4.29 4.09 2fj6A6 GLU 29 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 2fj6A6 GLU 29 HB3 -0.05 -0.09 0.14 -0.04 1.99 1.95 2fj6A6 GLU 29 HG2 0.13 -0.03 -0.04 -0.04 2.34 2.35 2fj6A6 GLU 29 HG3 0.07 0.23 0.18 -0.04 2.34 2.78 2fj6A6 ASP 30 H 0.11 0.41 -0.51 -0.55 8.40 7.86 2fj6A6 ASP 30 HA 0.13 0.02 0.59 -0.75 4.63 4.62 2fj6A6 ASP 30 HB2 0.28 0.03 0.09 -0.04 2.71 3.07 2fj6A6 ASP 30 HB3 0.29 0.22 0.30 -0.04 2.70 3.47 2fj6A6 HIS 31 H 0.02 0.46 0.16 -0.55 8.41 8.51 2fj6A6 HIS 31 HA -0.05 0.14 0.35 -0.75 4.63 4.31 2fj6A6 HIS 31 HB2 0.01 -0.02 0.10 -0.04 3.26 3.31 2fj6A6 HIS 31 HB3 -0.02 -0.03 0.12 -0.04 3.20 3.22 2fj6A6 HIS 31 HD2 -0.01 -0.05 0.03 -0.04 6.97 6.90 2fj6A6 HIS 31 HE1 -0.16 0.10 0.02 -0.04 7.75 7.66 2fj6A6 SER 32 H 0.12 -0.05 -0.81 -0.55 8.46 7.18 2fj6A6 SER 32 HA -0.02 0.17 0.67 -0.75 4.49 4.56 2fj6A6 SER 32 HB2 0.10 -0.01 -0.07 -0.04 3.95 3.93 2fj6A6 SER 32 HB3 0.02 -0.00 0.04 -0.04 3.93 3.94 2fj6A6 PHE 33 H 0.13 0.36 -0.18 -0.55 8.34 8.11 2fj6A6 PHE 33 HA -0.19 -0.01 0.32 -0.75 4.62 3.98 2fj6A6 PHE 33 HB2 0.05 0.20 0.20 -0.04 3.15 3.55 2fj6A6 PHE 33 HB3 -0.10 -0.03 0.06 -0.04 3.06 2.94 2fj6A6 PHE 33 HD2 0.06 -0.00 -0.27 -0.04 7.28 7.03 2fj6A6 PHE 33 HE2 0.27 -0.06 -0.10 -0.04 7.38 7.45 2fj6A6 PHE 33 HZ -0.02 -0.06 -0.11 -0.04 7.32 7.10 2fj6A6 PRO 34 HA -0.12 0.05 0.33 -0.51 4.44 4.19 2fj6A6 PRO 34 HB2 -0.11 0.14 0.22 -0.04 2.28 2.49 2fj6A6 PRO 34 HB3 -0.13 -0.01 0.05 -0.04 2.02 1.89 2fj6A6 PRO 34 HG2 -0.38 -0.08 0.06 -0.04 2.03 1.58 2fj6A6 PRO 34 HG3 -0.41 0.09 0.09 -0.04 2.03 1.75 2fj6A6 PRO 34 HD2 -0.89 0.01 0.14 -0.04 3.68 2.90 2fj6A6 PRO 34 HD3 -0.73 0.21 0.17 -0.04 3.65 3.26 2fj6A6 LYS 35 H -0.08 0.46 0.42 -0.55 8.42 8.66 2fj6A6 LYS 35 HA 0.06 -0.05 0.38 -0.75 4.32 3.95 2fj6A6 LYS 35 HB2 -0.10 -0.02 0.05 -0.04 1.87 1.76 2fj6A6 LYS 35 HB3 -0.09 -0.05 0.06 -0.04 1.79 1.66 2fj6A6 LYS 35 HG2 -0.88 -0.03 0.03 -0.04 1.46 0.55 2fj6A6 LYS 35 HG3 -0.28 0.19 0.15 -0.04 1.46 1.49 2fj6A6 LYS 35 HD2 -0.44 -0.07 -0.01 -0.04 1.69 1.13 2fj6A6 LYS 35 HD3 -0.70 0.07 -0.01 -0.04 1.68 1.00 2fj6A6 LYS 35 HE2 -0.13 -0.07 -0.00 -0.04 2.99 2.75 2fj6A6 LYS 35 HE3 -0.18 -0.01 -0.00 -0.04 2.99 2.76 2fj6A6 THR 36 H -0.03 0.10 -0.26 -0.55 8.28 7.54 2fj6A6 THR 36 HA 0.01 0.17 0.72 -0.75 4.39 4.53 2fj6A6 THR 36 HB -0.00 0.01 0.03 -0.04 4.32 4.32 2fj6A6 THR 36 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 2fj6A6 SER 37 H 0.05 0.39 -0.64 -0.55 8.46 7.72 2fj6A6 SER 37 HA 0.05 0.01 0.37 -0.75 4.49 4.16 2fj6A6 SER 37 HB2 -0.01 0.16 -0.39 -0.04 3.95 3.68 2fj6A6 SER 37 HB3 -0.02 -0.05 -0.10 -0.04 3.93 3.72 2fj6A6 THR 38 H 0.11 0.24 0.05 -0.55 8.28 8.12 2fj6A6 THR 38 HA 0.20 0.16 0.87 -0.75 4.39 4.87 2fj6A6 THR 38 HB 0.24 -0.08 0.01 -0.04 4.32 4.45 2fj6A6 THR 38 HG23 0.15 0.03 -0.02 -0.04 1.22 1.35 2fj6A6 ASP 39 H 0.16 0.28 0.06 -0.55 8.40 8.35 2fj6A6 ASP 39 HA 0.26 0.20 0.79 -0.75 4.63 5.12 2fj6A6 ASP 39 HB2 0.09 0.17 -0.16 -0.04 2.71 2.77 2fj6A6 ASP 39 HB3 0.03 -0.07 0.05 -0.04 2.70 2.67 2fj6A6 TYR 40 H 0.08 0.26 0.12 -0.55 8.29 8.20 2fj6A6 TYR 40 HA -1.17 0.11 0.41 -0.75 4.56 3.15 2fj6A6 TYR 40 HB2 -1.23 0.08 0.11 -0.04 3.06 1.98 2fj6A6 TYR 40 HB3 -0.35 -0.04 0.16 -0.04 2.98 2.71 2fj6A6 TYR 40 HD2 -1.28 -0.02 -0.08 -0.04 7.15 5.74 2fj6A6 TYR 40 HE2 -0.28 0.03 -0.05 -0.04 6.85 6.51 2fj6A6 HIS 41 H 0.09 0.12 -0.02 -0.55 8.41 8.05 2fj6A6 HIS 41 HA -0.22 0.13 0.40 -0.75 4.63 4.18 2fj6A6 HIS 41 HB2 0.01 0.02 0.11 -0.04 3.26 3.37 2fj6A6 HIS 41 HB3 -0.04 -0.01 0.03 -0.04 3.20 3.13 2fj6A6 HIS 41 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 2fj6A6 HIS 41 HE1 -0.05 0.03 -0.03 -0.04 7.75 7.65 2fj6A6 GLU 42 H 0.02 0.02 -0.21 -0.55 8.60 7.89 2fj6A6 GLU 42 HA 0.02 0.12 0.39 -0.75 4.29 4.05 2fj6A6 GLU 42 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 2fj6A6 GLU 42 HB3 -0.04 0.03 0.00 -0.04 1.99 1.93 2fj6A6 GLU 42 HG2 -0.03 0.03 -0.04 -0.04 2.34 2.25 2fj6A6 GLU 42 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2fj6A6 ILE 43 H -0.16 0.48 -0.09 -0.55 8.25 7.94 2fj6A6 ILE 43 HA -0.25 0.08 0.46 -0.75 4.18 3.72 2fj6A6 ILE 43 HB -0.23 0.12 0.15 -0.04 1.89 1.89 2fj6A6 ILE 43 HG12 -0.28 0.06 0.04 -0.04 1.49 1.27 2fj6A6 ILE 43 HG13 -0.10 -0.10 0.12 -0.04 1.21 1.09 2fj6A6 ILE 43 HG23 -0.53 -0.00 -0.09 -0.04 0.93 0.27 2fj6A6 ILE 43 HD13 0.00 0.04 0.06 -0.04 0.88 0.94 2fj6A6 SER 44 H -0.50 0.57 -0.13 -0.55 8.46 7.85 2fj6A6 SER 44 HA -0.84 -0.02 0.36 -0.75 4.49 3.24 2fj6A6 SER 44 HB2 -0.55 -0.07 0.05 -0.04 3.95 3.33 2fj6A6 SER 44 HB3 -1.01 0.08 0.17 -0.04 3.93 3.13 2fj6A6 SER 45 H -0.29 0.43 -0.40 -0.55 8.46 7.65 2fj6A6 SER 45 HA -0.20 0.01 0.42 -0.75 4.49 3.97 2fj6A6 SER 45 HB2 -0.09 0.21 0.17 -0.04 3.95 4.19 2fj6A6 SER 45 HB3 -0.09 -0.04 0.02 -0.04 3.93 3.78 2fj6A6 TYR 46 H -0.09 0.38 -0.15 -0.55 8.29 7.87 2fj6A6 TYR 46 HA -0.14 0.01 0.39 -0.75 4.56 4.06 2fj6A6 TYR 46 HB2 -0.20 0.03 0.15 -0.04 3.06 3.00 2fj6A6 TYR 46 HB3 -0.31 0.10 0.14 -0.04 2.98 2.87 2fj6A6 TYR 46 HD2 -0.18 0.00 -0.16 -0.04 7.15 6.77 2fj6A6 TYR 46 HE2 -0.06 -0.02 -0.06 -0.04 6.85 6.67 2fj6A6 LEU 47 H -0.24 0.56 -0.25 -0.55 8.37 7.89 2fj6A6 LEU 47 HA -0.10 0.00 0.45 -0.75 4.35 3.95 2fj6A6 LEU 47 HB2 -0.50 0.09 0.09 -0.04 1.64 1.28 2fj6A6 LEU 47 HB3 -0.24 -0.05 -0.06 -0.04 1.64 1.25 2fj6A6 LEU 47 HG -0.45 0.16 -0.03 -0.04 1.64 1.28 2fj6A6 LEU 47 HD13 -1.25 -0.03 -0.13 -0.04 0.93 -0.52 2fj6A6 LEU 47 HD23 -0.44 -0.01 -0.07 -0.04 0.89 0.33 2fj6A6 GLU 48 H -0.23 0.72 -0.01 -0.55 8.60 8.52 2fj6A6 GLU 48 HA -0.12 0.01 0.36 -0.75 4.29 3.78 2fj6A6 GLU 48 HB2 -0.18 0.03 0.19 -0.04 2.09 2.09 2fj6A6 GLU 48 HB3 -0.13 -0.04 -0.01 -0.04 1.99 1.77 2fj6A6 GLU 48 HG2 -0.12 -0.05 0.05 -0.04 2.34 2.18 2fj6A6 GLU 48 HG3 -0.22 0.11 0.08 -0.04 2.34 2.27 2fj6A6 LEU 49 H -0.18 0.74 -0.15 -0.55 8.37 8.24 2fj6A6 LEU 49 HA -0.12 -0.00 0.38 -0.75 4.35 3.85 2fj6A6 LEU 49 HB2 -0.26 0.07 0.10 -0.04 1.64 1.51 2fj6A6 LEU 49 HB3 -0.17 -0.09 0.01 -0.04 1.64 1.35 2fj6A6 LEU 49 HG -0.13 0.02 0.07 -0.04 1.64 1.57 2fj6A6 LEU 49 HD13 -0.11 -0.04 -0.16 -0.04 0.93 0.58 2fj6A6 LEU 49 HD23 -0.09 -0.02 0.00 -0.04 0.89 0.74 2fj6A6 ASN 50 H -0.20 0.31 -0.47 -0.55 8.53 7.63 2fj6A6 ASN 50 HA -0.13 -0.02 0.49 -0.75 4.76 4.34 2fj6A6 ASN 50 HB2 -0.20 0.30 0.21 -0.04 2.88 3.15 2fj6A6 ASN 50 HB3 0.13 -0.04 0.22 -0.04 2.79 3.06 2fj6A6 ASN 50 HD21 0.32 0.06 0.00 -0.04 7.03 7.37 2fj6A6 ASN 50 HD22 0.19 0.01 -0.00 -0.04 7.74 7.90 2fj6A6 ALA 51 H -0.07 0.20 0.27 -0.55 8.40 8.26 2fj6A6 ALA 51 HA -0.09 0.13 0.38 -0.75 4.34 4.01 2fj6A6 ALA 51 HB3 -0.03 0.01 0.12 -0.04 1.41 1.48 2fj6A6 ASP 52 H -0.05 0.02 -0.38 -0.55 8.40 7.45 2fj6A6 ASP 52 HA -0.08 0.11 0.41 -0.75 4.63 4.32 2fj6A6 ASP 52 HB2 -0.18 -0.04 0.03 -0.04 2.71 2.48 2fj6A6 ASP 52 HB3 -0.35 0.05 -0.03 -0.04 2.70 2.33 2fj6A6 TYR 53 H 0.06 0.16 -0.16 -0.55 8.29 7.80 2fj6A6 TYR 53 HA 0.09 0.11 0.55 -0.75 4.56 4.55 2fj6A6 TYR 53 HB2 -0.02 0.24 0.12 -0.04 3.06 3.36 2fj6A6 TYR 53 HB3 0.07 -0.12 0.02 -0.04 2.98 2.90 2fj6A6 TYR 53 HD2 0.18 -0.02 -0.02 -0.04 7.15 7.25 2fj6A6 TYR 53 HE2 -0.05 -0.00 -0.08 -0.04 6.85 6.68 2fj6A6 LEU 54 H -0.05 0.27 -0.40 -0.55 8.37 7.65 2fj6A6 LEU 54 HA -0.12 0.05 0.37 -0.75 4.35 3.90 2fj6A6 LEU 54 HB2 -0.19 0.18 0.01 -0.04 1.64 1.60 2fj6A6 LEU 54 HB3 -0.47 0.08 0.09 -0.04 1.64 1.30 2fj6A6 LEU 54 HG -0.57 -0.09 -0.21 -0.04 1.64 0.73 2fj6A6 LEU 54 HD13 -0.14 0.05 0.12 -0.04 0.93 0.92 2fj6A6 LEU 54 HD23 -0.19 -0.00 0.00 -0.04 0.89 0.65 2fj6A6 HIS 55 H -0.11 0.29 -0.50 -0.55 8.41 7.55 2fj6A6 HIS 55 HA 0.04 0.10 0.71 -0.75 4.63 4.72 2fj6A6 HIS 55 HB2 0.02 0.09 0.12 -0.04 3.26 3.44 2fj6A6 HIS 55 HB3 0.03 -0.04 0.17 -0.04 3.20 3.32 2fj6A6 HIS 55 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.88 2fj6A6 HIS 55 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72 2fj6A6 THR 56 H 0.09 0.39 -0.54 -0.55 8.28 7.67 2fj6A6 THR 56 HA 0.18 0.10 0.72 -0.75 4.39 4.63 2fj6A6 THR 56 HB 0.40 0.12 0.02 -0.04 4.32 4.83 2fj6A6 THR 56 HG23 0.47 -0.04 0.09 -0.04 1.22 1.70 2fj6A6 MET 57 H 0.08 0.26 0.10 -0.55 8.47 8.36 2fj6A6 MET 57 HA 0.12 0.05 0.39 -0.75 4.52 4.33 2fj6A6 MET 57 HB2 0.04 0.06 0.17 -0.04 2.15 2.38 2fj6A6 MET 57 HB3 0.05 -0.01 -0.01 -0.04 2.03 2.03 2fj6A6 MET 57 HG2 -0.04 0.04 0.07 -0.04 2.63 2.66 2fj6A6 MET 57 HG3 -0.03 -0.06 0.06 -0.04 2.56 2.49 2fj6A6 MET 57 HE3 -0.08 -0.01 -0.32 -0.04 2.10 1.66 2fj6A6 ALA 58 H 0.09 0.14 -0.33 -0.55 8.40 7.76 2fj6A6 ALA 58 HA 0.07 0.08 0.36 -0.75 4.34 4.09 2fj6A6 ALA 58 HB3 0.07 0.03 0.00 -0.04 1.41 1.47 2fj6A6 THR 59 H 0.10 0.19 -0.28 -0.55 8.28 7.75 2fj6A6 THR 59 HA 0.03 0.03 0.45 -0.75 4.39 4.15 2fj6A6 THR 59 HB 0.12 0.14 0.13 -0.04 4.32 4.68 2fj6A6 THR 59 HG23 0.03 0.02 -0.16 -0.04 1.22 1.07 2fj6A6 PHE 60 H 0.12 0.70 0.01 -0.55 8.34 8.62 2fj6A6 PHE 60 HA -0.37 0.03 0.37 -0.75 4.62 3.90 2fj6A6 PHE 60 HB2 -0.12 0.05 0.03 -0.04 3.15 3.07 2fj6A6 PHE 60 HB3 -0.06 0.04 0.13 -0.04 3.06 3.13 2fj6A6 PHE 60 HD2 -0.12 0.03 -0.06 -0.04 7.28 7.09 2fj6A6 PHE 60 HE2 -0.46 0.01 -0.05 -0.04 7.38 6.84 2fj6A6 PHE 60 HZ -0.43 -0.04 -0.05 -0.04 7.32 6.76 2fj6A6 ASP 61 H 0.14 0.76 -0.09 -0.55 8.40 8.66 2fj6A6 ASP 61 HA 0.02 -0.02 0.37 -0.75 4.63 4.25 2fj6A6 ASP 61 HB2 0.13 0.00 0.11 -0.04 2.71 2.90 2fj6A6 ASP 61 HB3 0.07 0.11 0.14 -0.04 2.70 2.97 2fj6A6 GLU 62 H 0.01 0.41 -0.28 -0.55 8.60 8.20 2fj6A6 GLU 62 HA 0.02 0.02 0.42 -0.75 4.29 4.00 2fj6A6 GLU 62 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 2fj6A6 GLU 62 HB3 0.00 0.06 0.15 -0.04 1.99 2.16 2fj6A6 GLU 62 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.25 2fj6A6 GLU 62 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 2fj6A6 ALA 63 H -0.07 0.75 -0.09 -0.55 8.40 8.43 2fj6A6 ALA 63 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 2fj6A6 ALA 63 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 2fj6A6 TRP 64 H -0.07 0.80 -0.05 -0.55 7.97 8.11 2fj6A6 TRP 64 HA 0.13 -0.03 0.40 -0.75 4.62 4.37 2fj6A6 TRP 64 HB2 -0.68 0.05 0.10 -0.04 3.23 2.66 2fj6A6 TRP 64 HB3 -0.19 0.13 0.12 -0.04 3.23 3.25 2fj6A6 TRP 64 HD1 -0.11 0.07 -0.24 -0.04 7.22 6.89 2fj6A6 TRP 64 HE1 0.01 0.02 -0.02 -0.04 10.20 10.17 2fj6A6 TRP 64 HE3 -0.49 0.07 -0.04 -0.04 7.59 7.09 2fj6A6 TRP 64 HZ2 0.20 0.02 -0.04 -0.04 7.44 7.58 2fj6A6 TRP 64 HZ3 -0.29 0.02 -0.13 -0.04 7.13 6.70 2fj6A6 TRP 64 HH2 0.13 -0.07 -0.34 -0.04 7.19 6.86 2fj6A6 ASP 65 H 0.13 0.57 -0.17 -0.55 8.40 8.38 2fj6A6 ASP 65 HA 0.08 -0.03 0.37 -0.75 4.63 4.30 2fj6A6 ASP 65 HB2 0.03 0.17 0.17 -0.04 2.71 3.05 2fj6A6 ASP 65 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 2fj6A6 GLN 66 H 0.01 0.46 -0.29 -0.55 8.47 8.10 2fj6A6 GLN 66 HA -0.01 0.03 0.47 -0.75 4.36 4.10 2fj6A6 GLN 66 HB2 0.01 0.04 0.13 -0.04 2.15 2.29 2fj6A6 GLN 66 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2fj6A6 GLN 66 HG2 0.10 -0.02 -0.03 -0.04 2.40 2.40 2fj6A6 GLN 66 HG3 0.07 -0.01 0.01 -0.04 2.39 2.42 2fj6A6 GLN 66 HE21 0.03 0.00 -0.00 -0.04 6.97 6.95 2fj6A6 GLN 66 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 2fj6A6 TYR 67 H -0.07 0.68 0.02 -0.55 8.29 8.37 2fj6A6 TYR 67 HA -0.90 0.02 0.39 -0.75 4.56 3.32 2fj6A6 TYR 67 HB2 -0.62 0.02 0.08 -0.04 3.06 2.50 2fj6A6 TYR 67 HB3 -0.62 0.06 0.25 -0.04 2.98 2.63 2fj6A6 TYR 67 HD2 -1.78 0.01 -0.01 -0.04 7.15 5.33 2fj6A6 TYR 67 HE2 -0.34 0.02 -0.06 -0.04 6.85 6.42 2fj6A6 GLU 68 H -0.38 0.73 0.01 -0.55 8.60 8.40 2fj6A6 GLU 68 HA -0.57 -0.01 0.38 -0.75 4.29 3.34 2fj6A6 GLU 68 HB2 -0.19 -0.06 0.09 -0.04 2.09 1.89 2fj6A6 GLU 68 HB3 -0.11 0.13 0.10 -0.04 1.99 2.06 2fj6A6 GLU 68 HG2 -0.13 0.05 -0.24 -0.04 2.34 1.97 2fj6A6 GLU 68 HG3 -0.12 -0.03 0.02 -0.04 2.34 2.16 2fj6A6 SER 69 H -0.14 0.43 -0.34 -0.55 8.46 7.86 2fj6A6 SER 69 HA 0.02 -0.00 0.37 -0.75 4.49 4.13 2fj6A6 SER 69 HB2 -0.02 0.07 0.18 -0.04 3.95 4.14 2fj6A6 SER 69 HB3 -0.03 0.16 0.18 -0.04 3.93 4.20 2fj6A6 GLU 70 H -0.20 0.48 -0.40 -0.55 8.60 7.93 2fj6A6 GLU 70 HA -0.02 0.07 0.62 -0.75 4.29 4.21 2fj6A6 GLU 70 HB2 -0.18 0.11 0.16 -0.04 2.09 2.14 2fj6A6 GLU 70 HB3 0.08 -0.07 0.09 -0.04 1.99 2.05 2fj6A6 GLU 70 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2fj6A6 GLU 70 HG3 0.12 -0.04 -0.02 -0.04 2.34 2.35 2fj6A6 VAL 71 H -0.34 0.40 -0.00 -0.55 8.24 7.74 2fj6A6 VAL 71 HA -0.13 0.10 0.74 -0.75 4.13 4.08 2fj6A6 VAL 71 HB -0.35 0.03 0.05 -0.04 2.12 1.80 2fj6A6 VAL 71 HG13 -0.13 -0.02 0.09 -0.04 0.97 0.87 2fj6A6 VAL 71 HG23 -0.85 -0.02 -0.04 -0.04 0.95 -0.00 2fj6A6 HIS 72 H -0.05 0.50 -0.09 -0.55 8.41 8.22 2fj6A6 HIS 72 HA -0.07 0.06 0.50 -0.75 4.63 4.37 2fj6A6 HIS 72 HB2 -0.09 -0.06 -0.00 -0.04 3.26 3.07 2fj6A6 HIS 72 HB3 -0.08 0.03 0.04 -0.04 3.20 3.15 2fj6A6 HIS 72 HD2 -0.02 -0.01 -0.06 -0.04 6.97 6.84 2fj6A6 HIS 72 HE1 0.00 -0.05 0.02 -0.04 7.75 7.67 2fj6A6 GLY 73 H -0.07 0.11 -0.72 -0.55 8.43 7.20 2fj6A6 GLY 73 HA2 -0.12 0.01 0.31 -0.51 4.01 3.70 2fj6A6 GLY 73 HA3 -0.07 0.02 0.23 -0.51 4.01 3.68 2fj6A6 ARG 74 H -0.09 0.16 -0.30 -0.55 8.46 7.68 2fj6A6 ARG 74 HA -0.05 0.08 0.57 -0.75 4.34 4.18 2fj6A6 ARG 74 HB2 -0.04 -0.10 0.03 -0.04 1.90 1.75 2fj6A6 ARG 74 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 2fj6A6 ARG 74 HG2 -0.05 0.18 0.10 -0.04 1.67 1.85 2fj6A6 ARG 74 HG3 -0.05 -0.06 -0.05 -0.04 1.67 1.48 2fj6A6 ARG 74 HD2 -0.04 -0.05 0.00 -0.04 3.22 3.10 2fj6A6 ARG 74 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 2fj6A6 LEU 75 H -0.02 0.20 0.12 -0.55 8.37 8.12 2fj6A6 LEU 75 HA -0.02 0.27 0.79 -0.75 4.35 4.64 2fj6A6 LEU 75 HB2 0.10 -0.09 0.25 -0.04 1.64 1.85 2fj6A6 LEU 75 HB3 -0.00 0.09 0.07 -0.04 1.64 1.76 2fj6A6 LEU 75 HG 0.05 0.17 0.05 -0.04 1.64 1.88 2fj6A6 LEU 75 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.93 2fj6A6 LEU 75 HD23 0.02 0.03 0.04 -0.04 0.89 0.94 2fj6A6 GLU 76 H -0.05 0.12 -0.44 -0.55 8.60 7.68 2fj6A6 GLU 76 HA -0.12 0.03 0.32 -0.75 4.29 3.76 2fj6A6 GLU 76 HB2 -0.53 0.10 0.25 -0.04 2.09 1.86 2fj6A6 GLU 76 HB3 -0.27 -0.03 0.04 -0.04 1.99 1.69 2fj6A6 GLU 76 HG2 -0.05 0.04 -0.23 -0.04 2.34 2.07 2fj6A6 GLU 76 HG3 -0.01 0.08 -0.58 -0.04 2.34 1.78 2fj6A6 HIS 77 H -0.04 0.78 -0.37 -0.55 8.41 8.24 2fj6A6 HIS 77 HA -0.16 0.15 0.64 -0.75 4.63 4.51 2fj6A6 HIS 77 HB2 0.01 -0.02 0.04 -0.04 3.26 3.25 2fj6A6 HIS 77 HB3 0.00 -0.05 0.07 -0.04 3.20 3.18 2fj6A6 HIS 77 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 2fj6A6 HIS 77 HE1 0.01 0.00 0.04 -0.04 7.75 7.76 2fj6A6 HIS 78 H -0.46 0.16 0.06 -0.55 8.41 7.62 2fj6A6 HIS 78 HA 0.02 0.16 0.60 -0.75 4.63 4.66 2fj6A6 HIS 78 HB2 -0.04 0.05 0.21 -0.04 3.26 3.44 2fj6A6 HIS 78 HB3 -0.02 0.01 0.07 -0.04 3.20 3.21 2fj6A6 HIS 78 HD2 -0.46 0.04 -0.53 -0.04 6.97 5.97 2fj6A6 HIS 78 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 2fj6A6 HIS 79 H 0.17 -0.03 -0.77 -0.55 8.41 7.23 2fj6A6 HIS 79 HA 0.05 -0.07 0.27 -0.75 4.63 4.13 2fj6A6 HIS 79 HB2 0.02 -0.03 -0.29 -0.04 3.26 2.93 2fj6A6 HIS 79 HB3 -0.01 0.20 0.25 -0.04 3.20 3.60 2fj6A6 HIS 79 HD2 0.01 0.00 -0.05 -0.04 6.97 6.90 2fj6A6 HIS 79 HE1 0.05 0.02 -0.14 -0.04 7.75 7.64 2fj6A6 HIS 80 H -0.13 0.07 -0.01 -0.55 8.41 7.80 2fj6A6 HIS 80 HA 0.05 0.25 0.79 -0.75 4.63 4.97 2fj6A6 HIS 80 HB2 -0.30 0.02 0.18 -0.04 3.26 3.13 2fj6A6 HIS 80 HB3 -0.30 -0.01 0.12 -0.04 3.20 2.97 2fj6A6 HIS 80 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.82 2fj6A6 HIS 80 HE1 0.26 0.02 -0.03 -0.04 7.75 7.95 2fj6A6 HIS 81 H -0.23 0.02 0.13 -0.55 8.41 7.79 2fj6A6 HIS 81 HA 0.03 0.16 0.55 -0.75 4.63 4.61 2fj6A6 HIS 81 HB2 -0.01 0.15 -0.18 -0.04 3.26 3.18 2fj6A6 HIS 81 HB3 -0.09 -0.09 -0.02 -0.04 3.20 2.96 2fj6A6 HIS 81 HD2 0.04 -0.03 -0.06 -0.04 6.97 6.88 2fj6A6 HIS 81 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75 2fj6A6 HIS 82 H -0.77 -0.03 0.11 -0.55 8.41 7.17 2fj6A6 HIS 82 HA -0.19 0.27 0.61 -0.75 4.63 4.57 2fj6A6 HIS 82 HB2 -0.08 0.06 0.08 -0.04 3.26 3.28 2fj6A6 HIS 82 HB3 -0.09 0.05 0.02 -0.04 3.20 3.13 2fj6A6 HIS 82 HD2 0.01 0.05 0.02 -0.04 6.97 7.00 2fj6A6 HIS 82 HE1 -0.20 0.03 0.04 -0.04 7.75 7.57