============================================================================= 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 -0.596 -0.119 0.116 -99.200 -91.000 TYR 5 0.840 -8.105 -3.890 -1.024 -99.200 -91.000 HIS 6 0.900 -10.837 1.624 0.479 -99.200 -91.000 TYR 7 0.840 -2.033 5.172 -3.938 -99.200 -91.000 TYR 11 0.840 -1.221 2.493 -9.060 -99.200 -91.000 HIS 13 0.900 -6.723 -8.611 -12.655 -99.200 -91.000 PHE 23 1.000 2.015 -5.545 -3.331 -99.200 -91.000 TYR 28 0.840 -9.675 -6.660 -7.882 -99.200 -91.000 HIS 31 0.900 -9.897 -13.532 1.618 -99.200 -91.000 PHE 33 1.000 -4.061 -4.887 2.562 -99.200 -91.000 TYR 40 0.840 7.096 0.053 6.432 -99.200 -91.000 HIS 41 0.900 5.320 -3.096 13.483 -99.200 -91.000 TYR 46 0.840 -2.513 -9.309 4.838 -99.200 -91.000 TYR 53 0.840 0.559 -10.853 -0.406 -99.200 -91.000 HIS 55 0.900 8.557 -15.596 -2.973 -99.200 -91.000 PHE 60 1.000 4.159 -2.494 1.596 -99.200 -91.000 TRP 64 1.040 4.315 3.158 2.980 -99.200 -91.000 TRP6 64 1.020 2.367 2.040 3.815 -99.200 -91.000 TYR 67 0.840 -1.017 5.884 1.176 -99.200 -91.000 HIS 72 0.900 5.106 13.627 4.255 -99.200 -91.000 HIS 77 0.900 -2.695 18.885 10.344 -99.200 -91.000 HIS 78 0.900 4.045 20.221 8.865 -99.200 -91.000 HIS 79 0.900 3.585 20.438 17.126 -99.200 -91.000 HIS 80 0.900 9.875 18.881 18.585 -99.200 -91.000 HIS 81 0.900 13.235 18.457 13.670 -99.200 -91.000 HIS 82 0.900 6.411 11.465 15.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fj6A9 MET 1 HA 0.07 -0.07 0.17 -0.75 4.52 3.95 2fj6A9 MET 1 HB2 0.08 0.06 -0.01 -0.04 2.15 2.24 2fj6A9 MET 1 HB3 0.13 -0.21 0.06 -0.04 2.03 1.97 2fj6A9 MET 1 HG2 0.13 -0.01 0.04 -0.04 2.63 2.76 2fj6A9 MET 1 HG3 0.13 -0.00 0.05 -0.04 2.56 2.70 2fj6A9 MET 1 HE3 0.10 -0.00 0.02 -0.04 2.10 2.18 2fj6A9 LYS 2 H 0.18 -0.27 0.14 -0.55 8.42 7.92 2fj6A9 LYS 2 HA 0.03 0.20 0.61 -0.75 4.32 4.41 2fj6A9 LYS 2 HB2 0.08 0.01 0.07 -0.04 1.87 2.00 2fj6A9 LYS 2 HB3 0.06 0.14 -0.21 -0.04 1.79 1.75 2fj6A9 LYS 2 HG2 0.26 -0.19 -0.09 -0.04 1.46 1.40 2fj6A9 LYS 2 HG3 0.25 0.01 -0.21 -0.04 1.46 1.47 2fj6A9 LYS 2 HD2 0.02 0.04 -0.17 -0.04 1.69 1.54 2fj6A9 LYS 2 HD3 0.13 -0.03 -0.09 -0.04 1.68 1.65 2fj6A9 LYS 2 HE2 0.10 0.02 -0.08 -0.04 2.99 2.98 2fj6A9 LYS 2 HE3 0.08 0.03 -0.07 -0.04 2.99 2.99 2fj6A9 SER 3 H 0.21 -0.23 0.11 -0.55 8.46 7.99 2fj6A9 SER 3 HA 0.18 -0.03 0.39 -0.75 4.49 4.28 2fj6A9 SER 3 HB2 -0.03 0.12 -0.06 -0.04 3.95 3.95 2fj6A9 SER 3 HB3 0.14 0.02 0.50 -0.04 3.93 4.55 2fj6A9 PHE 4 H 0.28 0.18 0.10 -0.55 8.34 8.35 2fj6A9 PHE 4 HA -0.18 0.11 0.37 -0.75 4.62 4.16 2fj6A9 PHE 4 HB2 -0.11 -0.02 0.09 -0.04 3.15 3.06 2fj6A9 PHE 4 HB3 0.34 0.03 0.05 -0.04 3.06 3.44 2fj6A9 PHE 4 HD2 -0.42 0.00 -0.18 -0.04 7.28 6.64 2fj6A9 PHE 4 HE2 0.21 0.03 -0.13 -0.04 7.38 7.45 2fj6A9 PHE 4 HZ 0.45 0.03 -0.07 -0.04 7.32 7.68 2fj6A9 TYR 5 H 0.53 0.11 -0.18 -0.55 8.29 8.20 2fj6A9 TYR 5 HA -0.11 0.11 0.29 -0.75 4.56 4.09 2fj6A9 TYR 5 HB2 0.11 -0.03 -0.03 -0.04 3.06 3.07 2fj6A9 TYR 5 HB3 0.20 0.04 0.00 -0.04 2.98 3.18 2fj6A9 TYR 5 HD2 -0.69 -0.04 -0.24 -0.04 7.15 6.14 2fj6A9 TYR 5 HE2 -0.22 0.06 -0.10 -0.04 6.85 6.55 2fj6A9 HIS 6 H 0.54 0.07 -0.31 -0.55 8.41 8.16 2fj6A9 HIS 6 HA 0.12 0.09 0.38 -0.75 4.63 4.47 2fj6A9 HIS 6 HB2 0.15 0.18 0.05 -0.04 3.26 3.61 2fj6A9 HIS 6 HB3 0.10 0.01 -0.01 -0.04 3.20 3.25 2fj6A9 HIS 6 HD2 0.08 0.01 0.01 -0.04 6.97 7.03 2fj6A9 HIS 6 HE1 0.07 -0.02 -0.04 -0.04 7.75 7.71 2fj6A9 TYR 7 H 0.28 0.59 -0.22 -0.55 8.29 8.39 2fj6A9 TYR 7 HA 0.06 0.06 0.34 -0.75 4.56 4.27 2fj6A9 TYR 7 HB2 0.23 -0.04 0.00 -0.04 3.06 3.21 2fj6A9 TYR 7 HB3 -0.09 0.04 0.13 -0.04 2.98 3.02 2fj6A9 TYR 7 HD2 -0.15 0.02 -0.12 -0.04 7.15 6.85 2fj6A9 TYR 7 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 2fj6A9 LEU 8 H -0.10 0.61 -0.25 -0.55 8.37 8.08 2fj6A9 LEU 8 HA -0.08 -0.01 0.32 -0.75 4.35 3.82 2fj6A9 LEU 8 HB2 -0.43 0.09 0.08 -0.04 1.64 1.34 2fj6A9 LEU 8 HB3 -0.38 0.14 -0.04 -0.04 1.64 1.31 2fj6A9 LEU 8 HG -0.06 0.03 0.02 -0.04 1.64 1.59 2fj6A9 LEU 8 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.73 2fj6A9 LEU 8 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 2fj6A9 LEU 9 H -0.13 0.23 -0.64 -0.55 8.37 7.28 2fj6A9 LEU 9 HA -0.08 0.00 0.27 -0.75 4.35 3.79 2fj6A9 LEU 9 HB2 -0.05 0.10 0.24 -0.04 1.64 1.89 2fj6A9 LEU 9 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 2fj6A9 LEU 9 HG -0.20 0.03 -0.05 -0.04 1.64 1.39 2fj6A9 LEU 9 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.74 2fj6A9 LEU 9 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 2fj6A9 LYS 10 H -0.15 0.49 -0.55 -0.55 8.42 7.66 2fj6A9 LYS 10 HA -0.15 0.01 0.43 -0.75 4.32 3.86 2fj6A9 LYS 10 HB2 -0.25 0.01 0.13 -0.04 1.87 1.73 2fj6A9 LYS 10 HB3 -0.47 0.04 0.03 -0.04 1.79 1.35 2fj6A9 LYS 10 HG2 -0.36 -0.02 0.05 -0.04 1.46 1.09 2fj6A9 LYS 10 HG3 -0.19 -0.03 0.08 -0.04 1.46 1.29 2fj6A9 LYS 10 HD2 -0.34 -0.01 -0.02 -0.04 1.69 1.28 2fj6A9 LYS 10 HD3 -0.19 -0.04 0.00 -0.04 1.68 1.41 2fj6A9 LYS 10 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.82 2fj6A9 LYS 10 HE3 -0.11 0.00 0.00 -0.04 2.99 2.85 2fj6A9 TYR 11 H -0.01 0.46 -0.53 -0.55 8.29 7.66 2fj6A9 TYR 11 HA -0.10 0.09 0.65 -0.75 4.56 4.45 2fj6A9 TYR 11 HB2 -0.11 0.14 0.16 -0.04 3.06 3.21 2fj6A9 TYR 11 HB3 -0.05 -0.09 0.16 -0.04 2.98 2.96 2fj6A9 TYR 11 HD2 -0.21 0.04 -0.05 -0.04 7.15 6.89 2fj6A9 TYR 11 HE2 -0.20 -0.03 -0.08 -0.04 6.85 6.50 2fj6A9 ARG 12 H -0.09 0.23 -0.83 -0.55 8.46 7.22 2fj6A9 ARG 12 HA -0.04 -0.02 0.26 -0.75 4.34 3.78 2fj6A9 ARG 12 HB2 -0.07 0.07 0.06 -0.04 1.90 1.91 2fj6A9 ARG 12 HB3 -0.08 0.04 -0.12 -0.04 1.80 1.60 2fj6A9 ARG 12 HG2 -0.06 -0.06 0.03 -0.04 1.67 1.54 2fj6A9 ARG 12 HG3 -0.11 -0.14 0.12 -0.04 1.67 1.50 2fj6A9 ARG 12 HD2 -0.02 0.31 0.11 -0.04 3.22 3.57 2fj6A9 ARG 12 HD3 -0.01 -0.08 0.04 -0.04 3.22 3.13 2fj6A9 HIS 13 H -0.27 0.05 0.11 -0.55 8.41 7.74 2fj6A9 HIS 13 HA -0.14 0.06 0.38 -0.75 4.63 4.18 2fj6A9 HIS 13 HB2 -0.40 0.03 0.08 -0.04 3.26 2.94 2fj6A9 HIS 13 HB3 -0.82 -0.01 0.14 -0.04 3.20 2.47 2fj6A9 HIS 13 HD2 -0.17 0.00 -0.22 -0.04 6.97 6.53 2fj6A9 HIS 13 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.61 2fj6A9 PRO 14 HA -0.05 -0.08 0.32 -0.51 4.44 4.13 2fj6A9 PRO 14 HB2 -0.05 0.07 -0.04 -0.04 2.28 2.22 2fj6A9 PRO 14 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 2fj6A9 PRO 14 HG2 -0.04 0.05 0.02 -0.04 2.03 2.01 2fj6A9 PRO 14 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2fj6A9 PRO 14 HD2 -0.11 0.02 -0.05 -0.04 3.68 3.50 2fj6A9 PRO 14 HD3 -0.11 0.08 0.14 -0.04 3.65 3.72 2fj6A9 LYS 15 H -0.13 0.01 0.15 -0.55 8.42 7.89 2fj6A9 LYS 15 HA -0.08 -0.07 0.31 -0.75 4.32 3.73 2fj6A9 LYS 15 HB2 -0.06 0.20 0.02 -0.04 1.87 1.99 2fj6A9 LYS 15 HB3 -0.05 -0.03 0.12 -0.04 1.79 1.80 2fj6A9 LYS 15 HG2 -0.04 -0.10 -0.21 -0.04 1.46 1.06 2fj6A9 LYS 15 HG3 -0.04 0.00 -0.07 -0.04 1.46 1.32 2fj6A9 LYS 15 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 2fj6A9 LYS 15 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 2fj6A9 LYS 15 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 2fj6A9 LYS 15 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2fj6A9 PRO 16 HA -0.05 0.21 0.46 -0.51 4.44 4.55 2fj6A9 PRO 16 HB2 -0.06 -0.17 0.05 -0.04 2.28 2.05 2fj6A9 PRO 16 HB3 -0.15 0.29 0.02 -0.04 2.02 2.14 2fj6A9 PRO 16 HG2 -0.12 -0.15 0.12 -0.04 2.03 1.84 2fj6A9 PRO 16 HG3 -0.33 0.10 0.08 -0.04 2.03 1.83 2fj6A9 PRO 16 HD2 -0.15 -0.02 0.11 -0.04 3.68 3.58 2fj6A9 PRO 16 HD3 -0.33 0.25 0.13 -0.04 3.65 3.66 2fj6A9 LYS 17 H -0.05 0.18 0.05 -0.55 8.42 8.05 2fj6A9 LYS 17 HA -0.02 0.01 0.32 -0.75 4.32 3.88 2fj6A9 LYS 17 HB2 -0.01 0.28 0.19 -0.04 1.87 2.29 2fj6A9 LYS 17 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 2fj6A9 LYS 17 HG2 -0.03 -0.02 -0.08 -0.04 1.46 1.29 2fj6A9 LYS 17 HG3 -0.05 -0.13 -0.62 -0.04 1.46 0.63 2fj6A9 LYS 17 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 2fj6A9 LYS 17 HD3 -0.03 -0.04 -0.11 -0.04 1.68 1.46 2fj6A9 LYS 17 HE2 -0.04 -0.04 -0.60 -0.04 2.99 2.27 2fj6A9 LYS 17 HE3 -0.02 0.07 -0.12 -0.04 2.99 2.88 2fj6A9 ASP 18 H 0.01 0.20 -1.06 -0.55 8.40 6.99 2fj6A9 ASP 18 HA 0.02 0.15 0.62 -0.75 4.63 4.67 2fj6A9 ASP 18 HB2 0.06 0.03 0.08 -0.04 2.71 2.84 2fj6A9 ASP 18 HB3 0.05 -0.14 0.06 -0.04 2.70 2.63 2fj6A9 SER 19 H 0.03 0.23 0.18 -0.55 8.46 8.35 2fj6A9 SER 19 HA 0.05 0.12 0.36 -0.75 4.49 4.27 2fj6A9 SER 19 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 2fj6A9 SER 19 HB3 0.04 0.03 0.06 -0.04 3.93 4.01 2fj6A9 ILE 20 H 0.03 0.10 -0.14 -0.55 8.25 7.69 2fj6A9 ILE 20 HA 0.03 0.10 0.42 -0.75 4.18 3.98 2fj6A9 ILE 20 HB -0.03 -0.00 0.08 -0.04 1.89 1.89 2fj6A9 ILE 20 HG12 -0.40 0.05 -0.08 -0.04 1.49 1.02 2fj6A9 ILE 20 HG13 -0.09 -0.01 0.04 -0.04 1.21 1.11 2fj6A9 ILE 20 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.75 2fj6A9 ILE 20 HD13 -0.26 0.02 -0.03 -0.04 0.88 0.56 2fj6A9 SER 21 H 0.05 -0.02 -0.30 -0.55 8.46 7.65 2fj6A9 SER 21 HA 0.10 0.19 0.43 -0.75 4.49 4.46 2fj6A9 SER 21 HB2 0.06 0.29 0.05 -0.04 3.95 4.31 2fj6A9 SER 21 HB3 0.13 -0.03 0.09 -0.04 3.93 4.07 2fj6A9 GLU 22 H 0.06 0.80 -0.22 -0.55 8.60 8.69 2fj6A9 GLU 22 HA 0.02 -0.00 0.35 -0.75 4.29 3.91 2fj6A9 GLU 22 HB2 0.08 0.15 0.12 -0.04 2.09 2.41 2fj6A9 GLU 22 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.97 2fj6A9 GLU 22 HG2 0.01 -0.13 -0.14 -0.04 2.34 2.05 2fj6A9 GLU 22 HG3 0.03 -0.02 -0.43 -0.04 2.34 1.87 2fj6A9 PHE 23 H 0.22 0.37 -0.38 -0.55 8.34 8.00 2fj6A9 PHE 23 HA 0.08 0.00 0.39 -0.75 4.62 4.34 2fj6A9 PHE 23 HB2 0.10 -0.01 0.11 -0.04 3.15 3.31 2fj6A9 PHE 23 HB3 0.09 0.22 0.12 -0.04 3.06 3.44 2fj6A9 PHE 23 HD2 0.21 0.04 -0.06 -0.04 7.28 7.43 2fj6A9 PHE 23 HE2 0.51 -0.01 -0.07 -0.04 7.38 7.77 2fj6A9 PHE 23 HZ 0.33 -0.03 -0.06 -0.04 7.32 7.52 2fj6A9 ALA 24 H 0.14 0.35 -0.24 -0.55 8.40 8.11 2fj6A9 ALA 24 HA -0.06 -0.08 0.33 -0.75 4.34 3.77 2fj6A9 ALA 24 HB3 0.05 0.06 0.09 -0.04 1.41 1.57 2fj6A9 ASN 25 H 0.03 0.62 -0.15 -0.55 8.53 8.48 2fj6A9 ASN 25 HA 0.16 -0.00 0.36 -0.75 4.76 4.53 2fj6A9 ASN 25 HB2 0.04 0.13 0.17 -0.04 2.88 3.17 2fj6A9 ASN 25 HB3 0.16 -0.07 0.02 -0.04 2.79 2.87 2fj6A9 ASN 25 HD21 -0.77 -0.13 0.05 -0.04 7.03 6.14 2fj6A9 ASN 25 HD22 -0.45 0.44 0.16 -0.04 7.74 7.86 2fj6A9 GLN 26 H -0.02 0.49 -0.19 -0.55 8.47 8.21 2fj6A9 GLN 26 HA 0.01 0.02 0.41 -0.75 4.36 4.05 2fj6A9 GLN 26 HB2 -0.08 0.01 0.11 -0.04 2.15 2.15 2fj6A9 GLN 26 HB3 -0.23 0.10 0.16 -0.04 2.02 2.01 2fj6A9 GLN 26 HG2 -0.42 -0.01 -0.05 -0.04 2.40 1.88 2fj6A9 GLN 26 HG3 -0.23 -0.03 -0.25 -0.04 2.39 1.84 2fj6A9 GLN 26 HE21 -0.12 0.02 -0.01 -0.04 6.97 6.82 2fj6A9 GLN 26 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.57 2fj6A9 ALA 27 H -0.19 0.62 -0.06 -0.55 8.40 8.23 2fj6A9 ALA 27 HA 0.12 -0.06 0.35 -0.75 4.34 3.99 2fj6A9 ALA 27 HB3 -0.24 0.00 0.03 -0.04 1.41 1.17 2fj6A9 TYR 28 H 0.11 0.57 -0.47 -0.55 8.29 7.94 2fj6A9 TYR 28 HA 0.00 -0.03 0.36 -0.75 4.56 4.13 2fj6A9 TYR 28 HB2 -0.01 0.12 0.06 -0.04 3.06 3.19 2fj6A9 TYR 28 HB3 0.02 0.17 0.10 -0.04 2.98 3.23 2fj6A9 TYR 28 HD2 -0.07 0.04 -0.10 -0.04 7.15 6.98 2fj6A9 TYR 28 HE2 -0.04 -0.01 0.02 -0.04 6.85 6.78 2fj6A9 GLU 29 H 0.14 0.46 -0.41 -0.55 8.60 8.23 2fj6A9 GLU 29 HA 0.09 0.07 0.61 -0.75 4.29 4.31 2fj6A9 GLU 29 HB2 0.10 -0.01 0.06 -0.04 2.09 2.20 2fj6A9 GLU 29 HB3 0.08 -0.10 0.16 -0.04 1.99 2.10 2fj6A9 GLU 29 HG2 0.14 -0.04 -0.00 -0.04 2.34 2.39 2fj6A9 GLU 29 HG3 0.10 0.19 0.25 -0.04 2.34 2.85 2fj6A9 ASP 30 H 0.11 0.39 -0.57 -0.55 8.40 7.79 2fj6A9 ASP 30 HA 0.12 0.04 0.52 -0.75 4.63 4.56 2fj6A9 ASP 30 HB2 0.21 0.16 0.19 -0.04 2.71 3.23 2fj6A9 ASP 30 HB3 0.18 -0.03 0.09 -0.04 2.70 2.90 2fj6A9 HIS 31 H -0.17 -0.21 0.22 -0.55 8.41 7.70 2fj6A9 HIS 31 HA -0.05 0.13 0.42 -0.75 4.63 4.37 2fj6A9 HIS 31 HB2 -0.01 -0.02 0.06 -0.04 3.26 3.25 2fj6A9 HIS 31 HB3 -0.00 0.32 0.00 -0.04 3.20 3.48 2fj6A9 HIS 31 HD2 0.02 0.01 -0.23 -0.04 6.97 6.73 2fj6A9 HIS 31 HE1 0.05 0.02 -0.01 -0.04 7.75 7.77 2fj6A9 SER 32 H -0.63 0.01 0.21 -0.55 8.46 7.51 2fj6A9 SER 32 HA -0.00 0.22 0.71 -0.75 4.49 4.66 2fj6A9 SER 32 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 2fj6A9 SER 32 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 2fj6A9 PHE 33 H -0.01 -0.14 -0.15 -0.55 8.34 7.49 2fj6A9 PHE 33 HA -0.85 0.10 0.34 -0.75 4.62 3.46 2fj6A9 PHE 33 HB2 -0.09 0.01 0.08 -0.04 3.15 3.10 2fj6A9 PHE 33 HB3 -0.23 0.01 -0.04 -0.04 3.06 2.76 2fj6A9 PHE 33 HD2 -0.11 -0.05 -0.30 -0.04 7.28 6.78 2fj6A9 PHE 33 HE2 0.12 -0.05 -0.14 -0.04 7.38 7.28 2fj6A9 PHE 33 HZ 0.13 -0.07 -0.08 -0.04 7.32 7.25 2fj6A9 PRO 34 HA -0.18 0.14 0.38 -0.51 4.44 4.27 2fj6A9 PRO 34 HB2 -0.22 0.12 0.24 -0.04 2.28 2.39 2fj6A9 PRO 34 HB3 -0.28 0.06 0.11 -0.04 2.02 1.87 2fj6A9 PRO 34 HG2 -0.97 -0.02 0.07 -0.04 2.03 1.07 2fj6A9 PRO 34 HG3 -0.66 0.04 0.04 -0.04 2.03 1.42 2fj6A9 PRO 34 HD2 -3.07 0.04 0.14 -0.04 3.68 0.75 2fj6A9 PRO 34 HD3 -1.38 0.20 0.18 -0.04 3.65 2.60 2fj6A9 LYS 35 H 0.04 0.96 0.02 -0.55 8.42 8.89 2fj6A9 LYS 35 HA 0.39 -0.12 0.29 -0.75 4.32 4.13 2fj6A9 LYS 35 HB2 0.09 -0.03 0.01 -0.04 1.87 1.90 2fj6A9 LYS 35 HB3 -0.31 0.05 0.01 -0.04 1.79 1.49 2fj6A9 LYS 35 HG2 -0.02 -0.05 0.09 -0.04 1.46 1.44 2fj6A9 LYS 35 HG3 0.04 -0.00 -0.18 -0.04 1.46 1.27 2fj6A9 LYS 35 HD2 -0.27 0.06 -0.01 -0.04 1.69 1.43 2fj6A9 LYS 35 HD3 -0.08 0.03 -0.00 -0.04 1.68 1.59 2fj6A9 LYS 35 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2fj6A9 LYS 35 HE3 -0.28 -0.05 -0.05 -0.04 2.99 2.57 2fj6A9 THR 36 H 0.03 0.11 -0.49 -0.55 8.28 7.38 2fj6A9 THR 36 HA 0.06 0.17 0.65 -0.75 4.39 4.51 2fj6A9 THR 36 HB 0.03 0.02 0.01 -0.04 4.32 4.34 2fj6A9 THR 36 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 2fj6A9 SER 37 H 0.10 0.32 -0.67 -0.55 8.46 7.67 2fj6A9 SER 37 HA 0.07 -0.01 0.38 -0.75 4.49 4.17 2fj6A9 SER 37 HB2 0.01 0.30 -0.03 -0.04 3.95 4.19 2fj6A9 SER 37 HB3 -0.02 -0.04 -0.07 -0.04 3.93 3.76 2fj6A9 THR 38 H 0.12 0.24 0.08 -0.55 8.28 8.17 2fj6A9 THR 38 HA 0.21 0.19 0.99 -0.75 4.39 5.02 2fj6A9 THR 38 HB 0.24 -0.19 0.05 -0.04 4.32 4.39 2fj6A9 THR 38 HG23 0.15 0.00 0.16 -0.04 1.22 1.48 2fj6A9 ASP 39 H 0.16 0.26 0.08 -0.55 8.40 8.35 2fj6A9 ASP 39 HA 0.28 0.21 0.79 -0.75 4.63 5.16 2fj6A9 ASP 39 HB2 0.11 0.20 -0.05 -0.04 2.71 2.93 2fj6A9 ASP 39 HB3 0.06 -0.00 0.04 -0.04 2.70 2.76 2fj6A9 TYR 40 H 0.24 0.29 0.13 -0.55 8.29 8.40 2fj6A9 TYR 40 HA -0.93 0.07 0.36 -0.75 4.56 3.30 2fj6A9 TYR 40 HB2 -0.48 0.07 0.14 -0.04 3.06 2.75 2fj6A9 TYR 40 HB3 -0.19 0.00 0.11 -0.04 2.98 2.86 2fj6A9 TYR 40 HD2 -1.10 -0.01 -0.06 -0.04 7.15 5.94 2fj6A9 TYR 40 HE2 -0.30 0.03 -0.03 -0.04 6.85 6.51 2fj6A9 HIS 41 H 0.12 0.09 -0.20 -0.55 8.41 7.87 2fj6A9 HIS 41 HA -0.19 0.12 0.41 -0.75 4.63 4.20 2fj6A9 HIS 41 HB2 0.00 0.01 0.08 -0.04 3.26 3.32 2fj6A9 HIS 41 HB3 -0.04 -0.00 0.01 -0.04 3.20 3.13 2fj6A9 HIS 41 HD2 0.00 0.01 -0.00 -0.04 6.97 6.94 2fj6A9 HIS 41 HE1 -0.05 0.03 -0.03 -0.04 7.75 7.65 2fj6A9 GLU 42 H 0.04 -0.01 -0.20 -0.55 8.60 7.88 2fj6A9 GLU 42 HA -0.00 0.10 0.40 -0.75 4.29 4.04 2fj6A9 GLU 42 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 2fj6A9 GLU 42 HB3 -0.02 -0.09 0.15 -0.04 1.99 1.99 2fj6A9 GLU 42 HG2 -0.13 0.01 -0.25 -0.04 2.34 1.94 2fj6A9 GLU 42 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 2fj6A9 ILE 43 H -0.14 0.87 0.05 -0.55 8.25 8.48 2fj6A9 ILE 43 HA -0.27 0.07 0.44 -0.75 4.18 3.67 2fj6A9 ILE 43 HB -0.31 0.02 0.05 -0.04 1.89 1.61 2fj6A9 ILE 43 HG12 0.06 -0.03 0.05 -0.04 1.49 1.54 2fj6A9 ILE 43 HG13 0.32 -0.03 -0.04 -0.04 1.21 1.42 2fj6A9 ILE 43 HG23 -0.28 0.00 -0.10 -0.04 0.93 0.51 2fj6A9 ILE 43 HD13 -0.12 0.04 0.04 -0.04 0.88 0.80 2fj6A9 SER 44 H -0.54 0.67 -0.05 -0.55 8.46 8.00 2fj6A9 SER 44 HA -0.60 -0.03 0.37 -0.75 4.49 3.48 2fj6A9 SER 44 HB2 -1.09 -0.00 0.15 -0.04 3.95 2.97 2fj6A9 SER 44 HB3 -0.59 0.10 0.18 -0.04 3.93 3.57 2fj6A9 SER 45 H -0.25 0.44 -0.42 -0.55 8.46 7.69 2fj6A9 SER 45 HA -0.17 0.00 0.42 -0.75 4.49 3.99 2fj6A9 SER 45 HB2 -0.06 0.11 0.15 -0.04 3.95 4.11 2fj6A9 SER 45 HB3 -0.07 0.13 0.10 -0.04 3.93 4.05 2fj6A9 TYR 46 H -0.12 0.40 -0.16 -0.55 8.29 7.87 2fj6A9 TYR 46 HA -0.22 0.03 0.39 -0.75 4.56 4.00 2fj6A9 TYR 46 HB2 -0.35 0.03 0.18 -0.04 3.06 2.88 2fj6A9 TYR 46 HB3 -0.38 0.08 0.14 -0.04 2.98 2.78 2fj6A9 TYR 46 HD2 -0.30 0.02 -0.07 -0.04 7.15 6.75 2fj6A9 TYR 46 HE2 -0.16 0.03 -0.07 -0.04 6.85 6.61 2fj6A9 LEU 47 H -0.24 0.42 -0.31 -0.55 8.37 7.69 2fj6A9 LEU 47 HA -0.28 0.06 0.49 -0.75 4.35 3.87 2fj6A9 LEU 47 HB2 -0.27 0.12 0.12 -0.04 1.64 1.57 2fj6A9 LEU 47 HB3 -0.07 -0.07 -0.06 -0.04 1.64 1.40 2fj6A9 LEU 47 HG -0.41 0.23 -0.01 -0.04 1.64 1.41 2fj6A9 LEU 47 HD13 -1.24 -0.03 -0.06 -0.04 0.93 -0.44 2fj6A9 LEU 47 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 2fj6A9 GLU 48 H -0.19 0.63 0.04 -0.55 8.60 8.53 2fj6A9 GLU 48 HA -0.08 -0.02 0.35 -0.75 4.29 3.79 2fj6A9 GLU 48 HB2 -0.14 0.08 0.12 -0.04 2.09 2.11 2fj6A9 GLU 48 HB3 -0.10 -0.04 0.04 -0.04 1.99 1.86 2fj6A9 GLU 48 HG2 -0.10 -0.06 0.03 -0.04 2.34 2.17 2fj6A9 GLU 48 HG3 -0.17 0.12 0.10 -0.04 2.34 2.35 2fj6A9 LEU 49 H -0.19 0.38 -0.60 -0.55 8.37 7.42 2fj6A9 LEU 49 HA -0.11 -0.01 0.38 -0.75 4.35 3.85 2fj6A9 LEU 49 HB2 -0.33 0.14 0.13 -0.04 1.64 1.54 2fj6A9 LEU 49 HB3 -0.24 -0.08 0.04 -0.04 1.64 1.31 2fj6A9 LEU 49 HG -0.12 -0.00 0.01 -0.04 1.64 1.48 2fj6A9 LEU 49 HD13 -0.12 -0.06 -0.23 -0.04 0.93 0.49 2fj6A9 LEU 49 HD23 -0.09 -0.02 0.04 -0.04 0.89 0.78 2fj6A9 ASN 50 H -0.12 0.45 -0.75 -0.55 8.53 7.56 2fj6A9 ASN 50 HA -0.02 0.08 0.73 -0.75 4.76 4.79 2fj6A9 ASN 50 HB2 -0.13 0.12 -0.19 -0.04 2.88 2.64 2fj6A9 ASN 50 HB3 0.06 -0.01 0.12 -0.04 2.79 2.93 2fj6A9 ASN 50 HD21 0.17 0.05 -0.02 -0.04 7.03 7.20 2fj6A9 ASN 50 HD22 0.09 0.02 0.00 -0.04 7.74 7.81 2fj6A9 ALA 51 H 0.03 0.25 0.12 -0.55 8.40 8.26 2fj6A9 ALA 51 HA 0.04 0.07 0.43 -0.75 4.34 4.13 2fj6A9 ALA 51 HB3 0.09 0.04 0.10 -0.04 1.41 1.59 2fj6A9 ASP 52 H 0.12 0.08 -0.50 -0.55 8.40 7.55 2fj6A9 ASP 52 HA 0.07 0.07 0.34 -0.75 4.63 4.36 2fj6A9 ASP 52 HB2 0.14 0.03 -0.01 -0.04 2.71 2.82 2fj6A9 ASP 52 HB3 -0.07 0.05 0.01 -0.04 2.70 2.64 2fj6A9 TYR 53 H 0.31 0.60 -0.29 -0.55 8.29 8.35 2fj6A9 TYR 53 HA 0.18 0.15 0.67 -0.75 4.56 4.80 2fj6A9 TYR 53 HB2 0.02 0.36 0.19 -0.04 3.06 3.59 2fj6A9 TYR 53 HB3 0.14 -0.12 0.01 -0.04 2.98 2.97 2fj6A9 TYR 53 HD2 0.17 -0.04 -0.04 -0.04 7.15 7.20 2fj6A9 TYR 53 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.68 2fj6A9 LEU 54 H 0.16 0.26 -0.12 -0.55 8.37 8.11 2fj6A9 LEU 54 HA 0.02 -0.01 0.40 -0.75 4.35 4.00 2fj6A9 LEU 54 HB2 -0.03 0.03 0.13 -0.04 1.64 1.74 2fj6A9 LEU 54 HB3 -0.17 0.19 0.18 -0.04 1.64 1.81 2fj6A9 LEU 54 HG -0.19 -0.02 -0.11 -0.04 1.64 1.28 2fj6A9 LEU 54 HD13 -0.05 -0.02 0.08 -0.04 0.93 0.89 2fj6A9 LEU 54 HD23 -0.12 0.01 0.02 -0.04 0.89 0.75 2fj6A9 HIS 55 H 0.21 0.36 -0.44 -0.55 8.41 8.00 2fj6A9 HIS 55 HA 0.03 0.06 0.41 -0.75 4.63 4.38 2fj6A9 HIS 55 HB2 0.01 0.14 -0.01 -0.04 3.26 3.37 2fj6A9 HIS 55 HB3 0.02 -0.02 0.15 -0.04 3.20 3.30 2fj6A9 HIS 55 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2fj6A9 HIS 55 HE1 0.01 -0.08 -0.10 -0.04 7.75 7.53 2fj6A9 THR 56 H 0.13 0.35 -0.84 -0.55 8.28 7.37 2fj6A9 THR 56 HA 0.10 0.10 0.66 -0.75 4.39 4.49 2fj6A9 THR 56 HB 0.18 0.11 -0.15 -0.04 4.32 4.42 2fj6A9 THR 56 HG23 0.38 0.01 -0.05 -0.04 1.22 1.52 2fj6A9 MET 57 H 0.07 0.39 0.03 -0.55 8.47 8.41 2fj6A9 MET 57 HA 0.08 0.05 0.41 -0.75 4.52 4.31 2fj6A9 MET 57 HB2 0.02 0.03 0.14 -0.04 2.15 2.30 2fj6A9 MET 57 HB3 0.02 0.13 0.21 -0.04 2.03 2.34 2fj6A9 MET 57 HG2 0.01 0.05 -0.01 -0.04 2.63 2.63 2fj6A9 MET 57 HG3 0.04 -0.01 -0.33 -0.04 2.56 2.22 2fj6A9 MET 57 HE3 -0.10 0.02 -0.00 -0.04 2.10 1.98 2fj6A9 ALA 58 H 0.03 0.19 -0.27 -0.55 8.40 7.81 2fj6A9 ALA 58 HA 0.02 0.06 0.36 -0.75 4.34 4.04 2fj6A9 ALA 58 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 2fj6A9 THR 59 H -0.00 0.28 -0.40 -0.55 8.28 7.61 2fj6A9 THR 59 HA -0.03 0.04 0.44 -0.75 4.39 4.08 2fj6A9 THR 59 HB -0.13 0.19 0.12 -0.04 4.32 4.46 2fj6A9 THR 59 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 2fj6A9 PHE 60 H -0.11 0.41 -0.14 -0.55 8.34 7.95 2fj6A9 PHE 60 HA -0.42 0.04 0.42 -0.75 4.62 3.90 2fj6A9 PHE 60 HB2 -0.47 0.03 0.07 -0.04 3.15 2.75 2fj6A9 PHE 60 HB3 -0.15 0.18 0.22 -0.04 3.06 3.27 2fj6A9 PHE 60 HD2 0.02 0.04 -0.05 -0.04 7.28 7.26 2fj6A9 PHE 60 HE2 -0.55 -0.01 -0.07 -0.04 7.38 6.71 2fj6A9 PHE 60 HZ -0.70 -0.08 -0.07 -0.04 7.32 6.43 2fj6A9 ASP 61 H 0.06 0.60 -0.05 -0.55 8.40 8.46 2fj6A9 ASP 61 HA -0.15 -0.01 0.36 -0.75 4.63 4.08 2fj6A9 ASP 61 HB2 0.01 0.13 0.09 -0.04 2.71 2.89 2fj6A9 ASP 61 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 2fj6A9 GLU 62 H -0.04 0.38 -0.35 -0.55 8.60 8.06 2fj6A9 GLU 62 HA -0.00 0.03 0.41 -0.75 4.29 3.97 2fj6A9 GLU 62 HB2 -0.01 0.02 0.11 -0.04 2.09 2.18 2fj6A9 GLU 62 HB3 -0.02 0.12 0.18 -0.04 1.99 2.22 2fj6A9 GLU 62 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 2fj6A9 GLU 62 HG3 0.00 -0.02 -0.01 -0.04 2.34 2.27 2fj6A9 ALA 63 H -0.05 0.63 -0.10 -0.55 8.40 8.33 2fj6A9 ALA 63 HA 0.01 0.01 0.41 -0.75 4.34 4.02 2fj6A9 ALA 63 HB3 0.10 0.03 0.12 -0.04 1.41 1.62 2fj6A9 TRP 64 H -0.02 0.82 -0.08 -0.55 7.97 8.14 2fj6A9 TRP 64 HA 0.06 -0.06 0.39 -0.75 4.62 4.26 2fj6A9 TRP 64 HB2 -0.77 0.07 0.09 -0.04 3.23 2.58 2fj6A9 TRP 64 HB3 -0.24 0.14 0.10 -0.04 3.23 3.18 2fj6A9 TRP 64 HD1 -0.11 0.07 -0.18 -0.04 7.22 6.97 2fj6A9 TRP 64 HE1 -0.01 0.02 -0.01 -0.04 10.20 10.16 2fj6A9 TRP 64 HE3 -0.61 0.08 -0.04 -0.04 7.59 6.98 2fj6A9 TRP 64 HZ2 0.09 -0.02 -0.03 -0.04 7.44 7.43 2fj6A9 TRP 64 HZ3 -0.40 0.00 -0.08 -0.04 7.13 6.60 2fj6A9 TRP 64 HH2 0.00 -0.12 -0.30 -0.04 7.19 6.74 2fj6A9 ASP 65 H 0.10 0.57 -0.21 -0.55 8.40 8.31 2fj6A9 ASP 65 HA 0.07 -0.04 0.36 -0.75 4.63 4.27 2fj6A9 ASP 65 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 2fj6A9 ASP 65 HB3 0.02 0.20 0.15 -0.04 2.70 3.03 2fj6A9 GLN 66 H 0.01 0.41 -0.37 -0.55 8.47 7.98 2fj6A9 GLN 66 HA -0.00 0.04 0.48 -0.75 4.36 4.13 2fj6A9 GLN 66 HB2 0.05 0.14 0.17 -0.04 2.15 2.47 2fj6A9 GLN 66 HB3 0.10 -0.04 0.01 -0.04 2.02 2.06 2fj6A9 GLN 66 HG2 0.02 0.09 0.05 -0.04 2.40 2.52 2fj6A9 GLN 66 HG3 0.03 -0.07 -0.00 -0.04 2.39 2.32 2fj6A9 GLN 66 HE21 0.05 -0.04 -0.02 -0.04 6.97 6.91 2fj6A9 GLN 66 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.68 2fj6A9 TYR 67 H -0.10 0.60 0.01 -0.55 8.29 8.25 2fj6A9 TYR 67 HA -0.90 0.02 0.36 -0.75 4.56 3.29 2fj6A9 TYR 67 HB2 -0.68 0.02 0.08 -0.04 3.06 2.44 2fj6A9 TYR 67 HB3 -0.78 0.09 0.23 -0.04 2.98 2.49 2fj6A9 TYR 67 HD2 -1.05 0.05 -0.10 -0.04 7.15 6.01 2fj6A9 TYR 67 HE2 -0.19 0.03 -0.13 -0.04 6.85 6.52 2fj6A9 GLU 68 H -0.20 0.66 -0.03 -0.55 8.60 8.48 2fj6A9 GLU 68 HA -0.19 -0.04 0.38 -0.75 4.29 3.69 2fj6A9 GLU 68 HB2 -0.10 -0.00 -0.00 -0.04 2.09 1.95 2fj6A9 GLU 68 HB3 -0.05 -0.06 0.08 -0.04 1.99 1.92 2fj6A9 GLU 68 HG2 -0.05 0.19 0.12 -0.04 2.34 2.56 2fj6A9 GLU 68 HG3 -0.04 0.08 0.03 -0.04 2.34 2.38 2fj6A9 SER 69 H -0.09 0.43 -0.28 -0.55 8.46 7.98 2fj6A9 SER 69 HA 0.01 -0.01 0.31 -0.75 4.49 4.04 2fj6A9 SER 69 HB2 -0.01 0.00 0.15 -0.04 3.95 4.05 2fj6A9 SER 69 HB3 -0.04 0.16 0.18 -0.04 3.93 4.19 2fj6A9 GLU 70 H -0.21 0.37 -0.62 -0.55 8.60 7.60 2fj6A9 GLU 70 HA -0.08 0.08 0.61 -0.75 4.29 4.15 2fj6A9 GLU 70 HB2 -0.37 0.06 0.19 -0.04 2.09 1.94 2fj6A9 GLU 70 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.83 2fj6A9 GLU 70 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.22 2fj6A9 GLU 70 HG3 -0.07 -0.05 -0.05 -0.04 2.34 2.14 2fj6A9 VAL 71 H -0.40 0.48 0.17 -0.55 8.24 7.94 2fj6A9 VAL 71 HA -0.15 0.13 0.66 -0.75 4.13 4.02 2fj6A9 VAL 71 HB -0.32 -0.02 0.03 -0.04 2.12 1.77 2fj6A9 VAL 71 HG13 -0.08 -0.02 0.08 -0.04 0.97 0.91 2fj6A9 VAL 71 HG23 -0.63 0.03 -0.01 -0.04 0.95 0.31 2fj6A9 HIS 72 H -0.05 0.87 -0.04 -0.55 8.41 8.65 2fj6A9 HIS 72 HA -0.08 -0.00 0.42 -0.75 4.63 4.21 2fj6A9 HIS 72 HB2 -0.07 -0.15 0.04 -0.04 3.26 3.04 2fj6A9 HIS 72 HB3 -0.07 0.06 -0.12 -0.04 3.20 3.02 2fj6A9 HIS 72 HD2 -0.03 0.00 -0.06 -0.04 6.97 6.83 2fj6A9 HIS 72 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.67 2fj6A9 GLY 73 H -0.09 0.12 -0.91 -0.55 8.43 6.99 2fj6A9 GLY 73 HA2 -0.17 0.08 0.47 -0.51 4.01 3.88 2fj6A9 GLY 73 HA3 -0.10 0.04 0.23 -0.51 4.01 3.66 2fj6A9 ARG 74 H -0.13 0.24 -0.31 -0.55 8.46 7.71 2fj6A9 ARG 74 HA -0.14 0.11 0.51 -0.75 4.34 4.07 2fj6A9 ARG 74 HB2 -0.09 0.08 0.21 -0.04 1.90 2.06 2fj6A9 ARG 74 HB3 -0.08 -0.10 0.21 -0.04 1.80 1.79 2fj6A9 ARG 74 HG2 -0.07 -0.01 -0.04 -0.04 1.67 1.50 2fj6A9 ARG 74 HG3 -0.07 0.17 0.13 -0.04 1.67 1.86 2fj6A9 ARG 74 HD2 -0.02 0.03 0.08 -0.04 3.22 3.27 2fj6A9 ARG 74 HD3 -0.02 -0.05 0.05 -0.04 3.22 3.16 2fj6A9 LEU 75 H -0.19 0.14 0.14 -0.55 8.37 7.91 2fj6A9 LEU 75 HA -0.69 0.00 0.35 -0.75 4.35 3.26 2fj6A9 LEU 75 HB2 -0.33 0.32 -0.35 -0.04 1.64 1.24 2fj6A9 LEU 75 HB3 -0.41 -0.08 0.28 -0.04 1.64 1.38 2fj6A9 LEU 75 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 2fj6A9 LEU 75 HD13 0.00 -0.02 0.05 -0.04 0.93 0.93 2fj6A9 LEU 75 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.77 2fj6A9 GLU 76 H -0.35 0.05 -0.18 -0.55 8.60 7.56 2fj6A9 GLU 76 HA -0.30 0.20 0.38 -0.75 4.29 3.81 2fj6A9 GLU 76 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.04 2fj6A9 GLU 76 HB3 -0.05 0.03 0.17 -0.04 1.99 2.10 2fj6A9 GLU 76 HG2 -0.16 0.21 -0.07 -0.04 2.34 2.28 2fj6A9 GLU 76 HG3 -0.12 -0.15 -0.01 -0.04 2.34 2.02 2fj6A9 HIS 77 H -0.74 0.06 -1.18 -0.55 8.41 6.01 2fj6A9 HIS 77 HA 0.12 0.20 0.70 -0.75 4.63 4.90 2fj6A9 HIS 77 HB2 0.09 -0.00 0.10 -0.04 3.26 3.41 2fj6A9 HIS 77 HB3 0.05 0.05 -0.10 -0.04 3.20 3.16 2fj6A9 HIS 77 HD2 0.08 0.03 -0.24 -0.04 6.97 6.78 2fj6A9 HIS 77 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2fj6A9 HIS 78 H -0.06 0.35 0.11 -0.55 8.41 8.26 2fj6A9 HIS 78 HA 0.08 0.01 0.52 -0.75 4.63 4.49 2fj6A9 HIS 78 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.30 2fj6A9 HIS 78 HB3 -0.05 -0.04 0.19 -0.04 3.20 3.26 2fj6A9 HIS 78 HD2 -0.05 -0.05 0.02 -0.04 6.97 6.85 2fj6A9 HIS 78 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.63 2fj6A9 HIS 79 H -0.10 0.20 0.26 -0.55 8.41 8.22 2fj6A9 HIS 79 HA -0.01 0.08 0.62 -0.75 4.63 4.57 2fj6A9 HIS 79 HB2 0.07 -0.06 0.07 -0.04 3.26 3.30 2fj6A9 HIS 79 HB3 0.09 0.16 -0.25 -0.04 3.20 3.16 2fj6A9 HIS 79 HD2 0.12 0.15 0.00 -0.04 6.97 7.20 2fj6A9 HIS 79 HE1 0.05 -0.03 -0.06 -0.04 7.75 7.67 2fj6A9 HIS 80 H 0.21 0.11 0.11 -0.55 8.41 8.29 2fj6A9 HIS 80 HA 0.10 0.03 0.36 -0.75 4.63 4.37 2fj6A9 HIS 80 HB2 0.26 0.01 -0.12 -0.04 3.26 3.37 2fj6A9 HIS 80 HB3 0.05 0.17 -0.01 -0.04 3.20 3.37 2fj6A9 HIS 80 HD2 0.02 -0.06 -0.20 -0.04 6.97 6.69 2fj6A9 HIS 80 HE1 -0.05 0.03 0.02 -0.04 7.75 7.70 2fj6A9 HIS 81 H -1.00 0.14 0.07 -0.55 8.41 7.07 2fj6A9 HIS 81 HA -0.15 0.13 0.51 -0.75 4.63 4.36 2fj6A9 HIS 81 HB2 -0.43 -0.00 0.21 -0.04 3.26 2.99 2fj6A9 HIS 81 HB3 -0.15 0.04 0.16 -0.04 3.20 3.22 2fj6A9 HIS 81 HD2 -0.12 -0.10 -0.28 -0.04 6.97 6.43 2fj6A9 HIS 81 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 2fj6A9 HIS 82 H 0.03 0.62 -0.15 -0.55 8.41 8.37 2fj6A9 HIS 82 HA -0.01 0.08 0.17 -0.75 4.63 4.11 2fj6A9 HIS 82 HB2 -0.02 -0.02 -0.13 -0.04 3.26 3.05 2fj6A9 HIS 82 HB3 -0.01 0.17 -0.00 -0.04 3.20 3.32 2fj6A9 HIS 82 HD2 0.02 0.00 0.02 -0.04 6.97 6.97 2fj6A9 HIS 82 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75