============================================================================= 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 -0.083 0.258 -0.191 -99.200 -91.000 TYR 5 0.840 -7.457 -3.748 -1.087 -99.200 -91.000 HIS 6 0.900 -10.317 1.792 0.829 -99.200 -91.000 TYR 7 0.840 -1.835 5.273 -4.187 -99.200 -91.000 TYR 11 0.840 -1.147 2.723 -9.128 -99.200 -91.000 HIS 13 0.900 -8.105 -7.078 -11.721 -99.200 -91.000 PHE 23 1.000 2.061 -5.536 -3.133 -99.200 -91.000 TYR 28 0.840 -9.630 -7.087 -7.683 -99.200 -91.000 HIS 31 0.900 -11.521 -12.561 -0.083 -99.200 -91.000 PHE 33 1.000 -3.146 -5.436 3.160 -99.200 -91.000 TYR 40 0.840 7.471 -0.560 6.084 -99.200 -91.000 HIS 41 0.900 6.410 0.588 11.888 -99.200 -91.000 TYR 46 0.840 -1.698 -10.139 5.902 -99.200 -91.000 TYR 53 0.840 1.227 -11.263 -0.273 -99.200 -91.000 HIS 55 0.900 9.581 -15.314 -2.859 -99.200 -91.000 PHE 60 1.000 4.562 -2.915 1.974 -99.200 -91.000 TRP 64 1.040 4.833 3.427 3.344 -99.200 -91.000 TRP6 64 1.020 3.102 2.223 4.482 -99.200 -91.000 TYR 67 0.840 -0.356 5.671 1.086 -99.200 -91.000 HIS 72 0.900 4.972 13.575 4.420 -99.200 -91.000 HIS 77 0.900 2.127 16.005 9.680 -99.200 -91.000 HIS 78 0.900 -0.468 22.640 9.997 -99.200 -91.000 HIS 79 0.900 0.902 17.060 15.769 -99.200 -91.000 HIS 80 0.900 -4.665 17.289 17.599 -99.200 -91.000 HIS 81 0.900 -3.506 22.373 17.285 -99.200 -91.000 HIS 82 0.900 -9.811 20.281 12.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fj6A8 MET 1 HA 0.03 -0.03 0.15 -0.75 4.52 3.92 2fj6A8 MET 1 HB2 0.02 0.01 0.07 -0.04 2.15 2.20 2fj6A8 MET 1 HB3 0.05 -0.03 0.12 -0.04 2.03 2.12 2fj6A8 MET 1 HG2 0.14 0.02 0.02 -0.04 2.63 2.77 2fj6A8 MET 1 HG3 0.07 -0.01 0.04 -0.04 2.56 2.62 2fj6A8 MET 1 HE3 0.18 -0.01 0.04 -0.04 2.10 2.28 2fj6A8 LYS 2 H 0.06 0.14 0.06 -0.55 8.42 8.12 2fj6A8 LYS 2 HA 0.03 0.02 0.36 -0.75 4.32 3.97 2fj6A8 LYS 2 HB2 0.10 -0.04 0.06 -0.04 1.87 1.95 2fj6A8 LYS 2 HB3 0.08 0.05 0.11 -0.04 1.79 1.98 2fj6A8 LYS 2 HG2 0.24 -0.06 -0.13 -0.04 1.46 1.48 2fj6A8 LYS 2 HG3 0.21 -0.01 -0.08 -0.04 1.46 1.54 2fj6A8 LYS 2 HD2 0.04 0.04 0.10 -0.04 1.69 1.84 2fj6A8 LYS 2 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2fj6A8 LYS 2 HE2 0.09 -0.02 -0.00 -0.04 2.99 3.02 2fj6A8 LYS 2 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 2fj6A8 SER 3 H -0.13 0.11 0.17 -0.55 8.46 8.06 2fj6A8 SER 3 HA 0.02 0.07 0.44 -0.75 4.49 4.25 2fj6A8 SER 3 HB2 -0.72 -0.03 0.21 -0.04 3.95 3.37 2fj6A8 SER 3 HB3 0.00 -0.09 0.11 -0.04 3.93 3.91 2fj6A8 PHE 4 H 0.10 0.17 0.17 -0.55 8.34 8.22 2fj6A8 PHE 4 HA -0.49 0.12 0.36 -0.75 4.62 3.85 2fj6A8 PHE 4 HB2 -0.64 0.04 0.10 -0.04 3.15 2.61 2fj6A8 PHE 4 HB3 0.04 -0.01 0.08 -0.04 3.06 3.12 2fj6A8 PHE 4 HD2 -0.55 0.02 -0.14 -0.04 7.28 6.57 2fj6A8 PHE 4 HE2 0.16 0.04 -0.15 -0.04 7.38 7.39 2fj6A8 PHE 4 HZ 0.11 0.01 -0.09 -0.04 7.32 7.31 2fj6A8 TYR 5 H 0.36 0.10 -0.24 -0.55 8.29 7.95 2fj6A8 TYR 5 HA -0.10 0.11 0.30 -0.75 4.56 4.12 2fj6A8 TYR 5 HB2 0.13 -0.02 0.00 -0.04 3.06 3.13 2fj6A8 TYR 5 HB3 0.22 0.02 0.02 -0.04 2.98 3.21 2fj6A8 TYR 5 HD2 -0.04 -0.04 -0.10 -0.04 7.15 6.93 2fj6A8 TYR 5 HE2 -0.13 0.07 -0.20 -0.04 6.85 6.54 2fj6A8 HIS 6 H 0.25 0.07 -0.40 -0.55 8.41 7.80 2fj6A8 HIS 6 HA -0.21 0.11 0.38 -0.75 4.63 4.16 2fj6A8 HIS 6 HB2 0.05 0.12 0.12 -0.04 3.26 3.51 2fj6A8 HIS 6 HB3 -0.00 0.03 -0.04 -0.04 3.20 3.15 2fj6A8 HIS 6 HD2 0.21 -0.12 -0.12 -0.04 6.97 6.89 2fj6A8 HIS 6 HE1 0.06 0.02 -0.01 -0.04 7.75 7.77 2fj6A8 TYR 7 H 0.15 0.56 -0.11 -0.55 8.29 8.34 2fj6A8 TYR 7 HA 0.02 0.05 0.34 -0.75 4.56 4.22 2fj6A8 TYR 7 HB2 0.15 0.01 0.01 -0.04 3.06 3.18 2fj6A8 TYR 7 HB3 -0.11 0.02 0.09 -0.04 2.98 2.94 2fj6A8 TYR 7 HD2 -0.15 0.01 -0.06 -0.04 7.15 6.90 2fj6A8 TYR 7 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 2fj6A8 LEU 8 H -0.29 0.62 -0.21 -0.55 8.37 7.94 2fj6A8 LEU 8 HA -0.44 -0.02 0.32 -0.75 4.35 3.46 2fj6A8 LEU 8 HB2 -0.90 -0.00 0.06 -0.04 1.64 0.75 2fj6A8 LEU 8 HB3 -0.35 0.11 0.02 -0.04 1.64 1.38 2fj6A8 LEU 8 HG -0.10 0.04 -0.04 -0.04 1.64 1.50 2fj6A8 LEU 8 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.70 2fj6A8 LEU 8 HD23 0.23 -0.01 -0.14 -0.04 0.89 0.93 2fj6A8 LEU 9 H -0.30 0.20 -0.79 -0.55 8.37 6.93 2fj6A8 LEU 9 HA -0.26 0.02 0.35 -0.75 4.35 3.69 2fj6A8 LEU 9 HB2 -0.39 0.01 0.31 -0.04 1.64 1.53 2fj6A8 LEU 9 HB3 -0.22 -0.04 -0.00 -0.04 1.64 1.33 2fj6A8 LEU 9 HG -0.57 0.02 0.02 -0.04 1.64 1.07 2fj6A8 LEU 9 HD13 -0.34 -0.04 -0.03 -0.04 0.93 0.48 2fj6A8 LEU 9 HD23 -0.09 -0.02 0.05 -0.04 0.89 0.79 2fj6A8 LYS 10 H -0.19 0.57 -0.46 -0.55 8.42 7.79 2fj6A8 LYS 10 HA -0.15 0.01 0.45 -0.75 4.32 3.88 2fj6A8 LYS 10 HB2 -0.27 0.12 0.08 -0.04 1.87 1.76 2fj6A8 LYS 10 HB3 -0.24 -0.08 0.08 -0.04 1.79 1.51 2fj6A8 LYS 10 HG2 -0.11 -0.06 0.02 -0.04 1.46 1.27 2fj6A8 LYS 10 HG3 -0.14 0.16 0.14 -0.04 1.46 1.58 2fj6A8 LYS 10 HD2 -0.10 -0.00 0.02 -0.04 1.69 1.57 2fj6A8 LYS 10 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.55 2fj6A8 LYS 10 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 2fj6A8 LYS 10 HE3 0.09 -0.02 -0.01 -0.04 2.99 3.00 2fj6A8 TYR 11 H 0.07 0.54 -0.38 -0.55 8.29 7.96 2fj6A8 TYR 11 HA -0.10 0.05 0.57 -0.75 4.56 4.32 2fj6A8 TYR 11 HB2 -0.12 0.23 0.12 -0.04 3.06 3.25 2fj6A8 TYR 11 HB3 -0.05 -0.09 0.14 -0.04 2.98 2.93 2fj6A8 TYR 11 HD2 -0.23 0.02 -0.03 -0.04 7.15 6.86 2fj6A8 TYR 11 HE2 -0.31 -0.03 -0.08 -0.04 6.85 6.39 2fj6A8 ARG 12 H -0.07 0.27 -0.70 -0.55 8.46 7.40 2fj6A8 ARG 12 HA -0.13 0.07 0.23 -0.75 4.34 3.75 2fj6A8 ARG 12 HB2 -0.04 0.03 -0.09 -0.04 1.90 1.77 2fj6A8 ARG 12 HB3 -0.01 -0.12 0.13 -0.04 1.80 1.77 2fj6A8 ARG 12 HG2 -0.09 0.17 0.08 -0.04 1.67 1.79 2fj6A8 ARG 12 HG3 -0.09 0.12 -0.09 -0.04 1.67 1.56 2fj6A8 ARG 12 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.10 2fj6A8 ARG 12 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 2fj6A8 HIS 13 H 0.13 0.04 0.07 -0.55 8.41 8.10 2fj6A8 HIS 13 HA -0.07 0.15 0.43 -0.75 4.63 4.38 2fj6A8 HIS 13 HB2 -0.12 -0.08 0.18 -0.04 3.26 3.20 2fj6A8 HIS 13 HB3 -0.21 0.18 -0.33 -0.04 3.20 2.80 2fj6A8 HIS 13 HD2 -0.14 0.01 0.03 -0.04 6.97 6.83 2fj6A8 HIS 13 HE1 -0.29 -0.01 -0.05 -0.04 7.75 7.36 2fj6A8 PRO 14 HA -0.24 0.07 0.59 -0.51 4.44 4.35 2fj6A8 PRO 14 HB2 -0.08 0.05 0.08 -0.04 2.28 2.28 2fj6A8 PRO 14 HB3 -0.11 -0.00 0.07 -0.04 2.02 1.93 2fj6A8 PRO 14 HG2 -0.05 0.07 0.09 -0.04 2.03 2.09 2fj6A8 PRO 14 HG3 -0.06 0.03 0.04 -0.04 2.03 1.99 2fj6A8 PRO 14 HD2 -0.02 0.22 -0.07 -0.04 3.68 3.77 2fj6A8 PRO 14 HD3 -0.02 -0.16 0.12 -0.04 3.65 3.55 2fj6A8 LYS 15 H -0.15 0.19 0.14 -0.55 8.42 8.05 2fj6A8 LYS 15 HA -0.05 0.02 0.37 -0.75 4.32 3.90 2fj6A8 LYS 15 HB2 -0.05 0.08 -0.11 -0.04 1.87 1.76 2fj6A8 LYS 15 HB3 -0.03 0.02 0.08 -0.04 1.79 1.81 2fj6A8 LYS 15 HG2 -0.08 -0.06 0.01 -0.04 1.46 1.30 2fj6A8 LYS 15 HG3 -0.05 -0.01 -0.03 -0.04 1.46 1.33 2fj6A8 LYS 15 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 2fj6A8 LYS 15 HD3 -0.05 0.02 0.08 -0.04 1.68 1.69 2fj6A8 LYS 15 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2fj6A8 LYS 15 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 2fj6A8 PRO 16 HA 0.02 0.08 0.30 -0.51 4.44 4.33 2fj6A8 PRO 16 HB2 0.04 -0.04 -0.21 -0.04 2.28 2.03 2fj6A8 PRO 16 HB3 0.04 0.12 -0.27 -0.04 2.02 1.87 2fj6A8 PRO 16 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 2fj6A8 PRO 16 HG3 0.02 0.07 -0.03 -0.04 2.03 2.05 2fj6A8 PRO 16 HD2 -0.02 0.07 0.14 -0.04 3.68 3.82 2fj6A8 PRO 16 HD3 -0.04 0.18 -0.06 -0.04 3.65 3.69 2fj6A8 LYS 17 H 0.04 -0.09 0.16 -0.55 8.42 7.98 2fj6A8 LYS 17 HA 0.02 0.19 0.68 -0.75 4.32 4.46 2fj6A8 LYS 17 HB2 0.02 -0.08 0.03 -0.04 1.87 1.81 2fj6A8 LYS 17 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 2fj6A8 LYS 17 HG2 0.01 0.28 -0.51 -0.04 1.46 1.19 2fj6A8 LYS 17 HG3 0.01 0.03 -0.25 -0.04 1.46 1.21 2fj6A8 LYS 17 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2fj6A8 LYS 17 HD3 -0.00 0.07 -0.05 -0.04 1.68 1.66 2fj6A8 LYS 17 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 2fj6A8 LYS 17 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 2fj6A8 ASP 18 H 0.05 0.03 0.21 -0.55 8.40 8.14 2fj6A8 ASP 18 HA 0.05 0.21 0.65 -0.75 4.63 4.78 2fj6A8 ASP 18 HB2 0.06 0.14 0.14 -0.04 2.71 3.00 2fj6A8 ASP 18 HB3 0.08 -0.10 0.13 -0.04 2.70 2.77 2fj6A8 SER 19 H 0.06 0.22 0.19 -0.55 8.46 8.38 2fj6A8 SER 19 HA 0.08 0.15 0.38 -0.75 4.49 4.35 2fj6A8 SER 19 HB2 0.06 -0.03 0.11 -0.04 3.95 4.06 2fj6A8 SER 19 HB3 0.08 0.04 0.08 -0.04 3.93 4.09 2fj6A8 ILE 20 H 0.07 0.09 -0.13 -0.55 8.25 7.73 2fj6A8 ILE 20 HA 0.10 0.09 0.40 -0.75 4.18 4.01 2fj6A8 ILE 20 HB 0.03 -0.01 0.08 -0.04 1.89 1.94 2fj6A8 ILE 20 HG12 -0.12 0.06 -0.03 -0.04 1.49 1.36 2fj6A8 ILE 20 HG13 -0.00 -0.01 0.03 -0.04 1.21 1.19 2fj6A8 ILE 20 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.74 2fj6A8 ILE 20 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.79 2fj6A8 SER 21 H 0.09 -0.02 -0.40 -0.55 8.46 7.59 2fj6A8 SER 21 HA 0.13 0.20 0.41 -0.75 4.49 4.48 2fj6A8 SER 21 HB2 0.08 -0.04 0.23 -0.04 3.95 4.18 2fj6A8 SER 21 HB3 0.07 0.03 0.02 -0.04 3.93 4.01 2fj6A8 GLU 22 H 0.10 0.52 -0.16 -0.55 8.60 8.51 2fj6A8 GLU 22 HA 0.06 0.04 0.34 -0.75 4.29 3.98 2fj6A8 GLU 22 HB2 0.11 0.09 0.05 -0.04 2.09 2.29 2fj6A8 GLU 22 HB3 0.06 -0.00 0.01 -0.04 1.99 2.02 2fj6A8 GLU 22 HG2 0.06 -0.13 -0.15 -0.04 2.34 2.07 2fj6A8 GLU 22 HG3 0.07 0.06 -0.15 -0.04 2.34 2.28 2fj6A8 PHE 23 H 0.25 0.32 -0.38 -0.55 8.34 7.98 2fj6A8 PHE 23 HA 0.07 -0.00 0.37 -0.75 4.62 4.30 2fj6A8 PHE 23 HB2 0.11 -0.01 0.10 -0.04 3.15 3.32 2fj6A8 PHE 23 HB3 0.10 0.21 0.10 -0.04 3.06 3.43 2fj6A8 PHE 23 HD2 0.17 0.05 -0.11 -0.04 7.28 7.35 2fj6A8 PHE 23 HE2 0.36 -0.01 -0.08 -0.04 7.38 7.62 2fj6A8 PHE 23 HZ 0.17 -0.02 -0.06 -0.04 7.32 7.36 2fj6A8 ALA 24 H 0.19 0.39 -0.27 -0.55 8.40 8.16 2fj6A8 ALA 24 HA 0.08 -0.07 0.32 -0.75 4.34 3.91 2fj6A8 ALA 24 HB3 0.08 0.04 0.09 -0.04 1.41 1.59 2fj6A8 ASN 25 H 0.06 0.37 -0.14 -0.55 8.53 8.27 2fj6A8 ASN 25 HA 0.10 0.05 0.38 -0.75 4.76 4.54 2fj6A8 ASN 25 HB2 0.04 0.05 0.11 -0.04 2.88 3.04 2fj6A8 ASN 25 HB3 0.09 -0.04 0.07 -0.04 2.79 2.87 2fj6A8 ASN 25 HD21 0.04 0.10 0.09 -0.04 7.03 7.21 2fj6A8 ASN 25 HD22 0.02 -0.08 -0.18 -0.04 7.74 7.46 2fj6A8 GLN 26 H -0.05 0.43 -0.19 -0.55 8.47 8.12 2fj6A8 GLN 26 HA -0.04 0.02 0.40 -0.75 4.36 3.99 2fj6A8 GLN 26 HB2 -0.15 -0.00 0.08 -0.04 2.15 2.03 2fj6A8 GLN 26 HB3 -0.33 0.10 0.15 -0.04 2.02 1.89 2fj6A8 GLN 26 HG2 -0.26 -0.03 -0.24 -0.04 2.40 1.83 2fj6A8 GLN 26 HG3 -0.15 -0.01 -0.05 -0.04 2.39 2.14 2fj6A8 GLN 26 HE21 -0.59 0.01 -0.13 -0.04 6.97 6.22 2fj6A8 GLN 26 HE22 -0.53 -0.02 -0.10 -0.04 7.69 7.00 2fj6A8 ALA 27 H -0.24 0.70 -0.06 -0.55 8.40 8.26 2fj6A8 ALA 27 HA -0.14 -0.08 0.30 -0.75 4.34 3.67 2fj6A8 ALA 27 HB3 -0.13 0.01 0.01 -0.04 1.41 1.27 2fj6A8 TYR 28 H 0.10 0.45 -0.59 -0.55 8.29 7.70 2fj6A8 TYR 28 HA 0.02 -0.03 0.36 -0.75 4.56 4.15 2fj6A8 TYR 28 HB2 -0.15 0.13 0.05 -0.04 3.06 3.05 2fj6A8 TYR 28 HB3 -0.12 0.20 0.11 -0.04 2.98 3.13 2fj6A8 TYR 28 HD2 -0.20 0.03 -0.07 -0.04 7.15 6.86 2fj6A8 TYR 28 HE2 -0.17 -0.03 -0.02 -0.04 6.85 6.59 2fj6A8 GLU 29 H 0.03 0.44 -0.29 -0.55 8.60 8.23 2fj6A8 GLU 29 HA -0.15 0.08 0.59 -0.75 4.29 4.06 2fj6A8 GLU 29 HB2 0.02 -0.02 0.15 -0.04 2.09 2.19 2fj6A8 GLU 29 HB3 0.02 -0.08 0.17 -0.04 1.99 2.06 2fj6A8 GLU 29 HG2 0.14 -0.05 -0.01 -0.04 2.34 2.38 2fj6A8 GLU 29 HG3 0.06 0.18 0.19 -0.04 2.34 2.73 2fj6A8 ASP 30 H -0.20 0.33 -0.90 -0.55 8.40 7.08 2fj6A8 ASP 30 HA -0.04 0.01 0.50 -0.75 4.63 4.35 2fj6A8 ASP 30 HB2 -0.17 -0.38 0.17 -0.04 2.71 2.30 2fj6A8 ASP 30 HB3 -0.25 0.15 0.14 -0.04 2.70 2.70 2fj6A8 HIS 31 H -0.01 -0.22 0.19 -0.55 8.41 7.82 2fj6A8 HIS 31 HA -0.07 0.13 0.44 -0.75 4.63 4.38 2fj6A8 HIS 31 HB2 -0.01 -0.04 -0.24 -0.04 3.26 2.94 2fj6A8 HIS 31 HB3 -0.01 -0.03 -0.06 -0.04 3.20 3.07 2fj6A8 HIS 31 HD2 -0.04 -0.08 0.10 -0.04 6.97 6.90 2fj6A8 HIS 31 HE1 -0.04 -0.05 0.01 -0.04 7.75 7.63 2fj6A8 SER 32 H 0.13 0.06 0.21 -0.55 8.46 8.31 2fj6A8 SER 32 HA 0.05 0.24 0.78 -0.75 4.49 4.81 2fj6A8 SER 32 HB2 0.09 0.04 0.04 -0.04 3.95 4.08 2fj6A8 SER 32 HB3 0.20 -0.02 0.07 -0.04 3.93 4.15 2fj6A8 PHE 33 H 0.05 -0.23 0.05 -0.55 8.34 7.66 2fj6A8 PHE 33 HA -0.91 0.11 0.35 -0.75 4.62 3.41 2fj6A8 PHE 33 HB2 -0.37 0.01 0.12 -0.04 3.15 2.87 2fj6A8 PHE 33 HB3 -0.40 -0.01 0.02 -0.04 3.06 2.64 2fj6A8 PHE 33 HD2 -0.45 -0.06 -0.25 -0.04 7.28 6.48 2fj6A8 PHE 33 HE2 -0.06 -0.03 -0.15 -0.04 7.38 7.09 2fj6A8 PHE 33 HZ 0.11 -0.06 -0.08 -0.04 7.32 7.25 2fj6A8 PRO 34 HA -0.20 0.14 0.38 -0.51 4.44 4.25 2fj6A8 PRO 34 HB2 -0.26 0.08 0.21 -0.04 2.28 2.27 2fj6A8 PRO 34 HB3 -0.26 0.06 0.10 -0.04 2.02 1.88 2fj6A8 PRO 34 HG2 -1.00 0.00 0.07 -0.04 2.03 1.06 2fj6A8 PRO 34 HG3 -0.55 0.02 0.03 -0.04 2.03 1.49 2fj6A8 PRO 34 HD2 -2.86 0.05 0.14 -0.04 3.68 0.96 2fj6A8 PRO 34 HD3 -1.15 0.19 0.17 -0.04 3.65 2.82 2fj6A8 LYS 35 H 0.04 0.92 -0.14 -0.55 8.42 8.68 2fj6A8 LYS 35 HA 0.39 -0.07 0.28 -0.75 4.32 4.16 2fj6A8 LYS 35 HB2 0.27 -0.02 -0.05 -0.04 1.87 2.03 2fj6A8 LYS 35 HB3 -0.19 0.02 -0.01 -0.04 1.79 1.57 2fj6A8 LYS 35 HG2 -0.04 0.24 0.03 -0.04 1.46 1.66 2fj6A8 LYS 35 HG3 0.04 -0.13 0.03 -0.04 1.46 1.36 2fj6A8 LYS 35 HD2 0.10 -0.03 -0.08 -0.04 1.69 1.64 2fj6A8 LYS 35 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.60 2fj6A8 LYS 35 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 2fj6A8 LYS 35 HE3 -0.08 0.00 -0.07 -0.04 2.99 2.80 2fj6A8 THR 36 H 0.02 0.11 -0.51 -0.55 8.28 7.35 2fj6A8 THR 36 HA 0.02 0.13 0.66 -0.75 4.39 4.45 2fj6A8 THR 36 HB 0.04 0.01 0.02 -0.04 4.32 4.35 2fj6A8 THR 36 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 2fj6A8 SER 37 H 0.05 0.28 -0.72 -0.55 8.46 7.52 2fj6A8 SER 37 HA 0.03 0.01 0.39 -0.75 4.49 4.16 2fj6A8 SER 37 HB2 -0.01 0.14 -0.38 -0.04 3.95 3.65 2fj6A8 SER 37 HB3 -0.03 -0.07 -0.01 -0.04 3.93 3.78 2fj6A8 THR 38 H 0.09 0.25 0.09 -0.55 8.28 8.16 2fj6A8 THR 38 HA 0.19 0.14 0.96 -0.75 4.39 4.92 2fj6A8 THR 38 HB 0.09 -0.30 0.14 -0.04 4.32 4.21 2fj6A8 THR 38 HG23 0.11 0.07 0.12 -0.04 1.22 1.48 2fj6A8 ASP 39 H 0.22 0.29 0.08 -0.55 8.40 8.45 2fj6A8 ASP 39 HA 0.31 0.18 0.78 -0.75 4.63 5.15 2fj6A8 ASP 39 HB2 0.14 0.21 -0.10 -0.04 2.71 2.91 2fj6A8 ASP 39 HB3 0.08 0.02 0.01 -0.04 2.70 2.77 2fj6A8 TYR 40 H -0.07 0.27 0.12 -0.55 8.29 8.06 2fj6A8 TYR 40 HA -0.68 0.10 0.39 -0.75 4.56 3.61 2fj6A8 TYR 40 HB2 -2.15 0.07 0.12 -0.04 3.06 1.06 2fj6A8 TYR 40 HB3 -1.05 -0.01 0.12 -0.04 2.98 2.00 2fj6A8 TYR 40 HD2 -1.23 -0.00 -0.14 -0.04 7.15 5.73 2fj6A8 TYR 40 HE2 -0.33 0.02 -0.04 -0.04 6.85 6.46 2fj6A8 HIS 41 H -0.48 0.10 -0.10 -0.55 8.41 7.39 2fj6A8 HIS 41 HA -0.04 0.12 0.41 -0.75 4.63 4.37 2fj6A8 HIS 41 HB2 -0.00 -0.03 0.06 -0.04 3.26 3.25 2fj6A8 HIS 41 HB3 -0.00 0.08 0.03 -0.04 3.20 3.27 2fj6A8 HIS 41 HD2 0.03 0.01 0.05 -0.04 6.97 7.02 2fj6A8 HIS 41 HE1 -0.04 0.05 0.00 -0.04 7.75 7.73 2fj6A8 GLU 42 H 0.07 0.04 -0.18 -0.55 8.60 7.98 2fj6A8 GLU 42 HA -0.01 0.11 0.40 -0.75 4.29 4.04 2fj6A8 GLU 42 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 2fj6A8 GLU 42 HB3 -0.02 0.02 0.08 -0.04 1.99 2.02 2fj6A8 GLU 42 HG2 -0.05 0.05 -0.04 -0.04 2.34 2.26 2fj6A8 GLU 42 HG3 -0.05 -0.00 -0.09 -0.04 2.34 2.15 2fj6A8 ILE 43 H -0.08 0.58 -0.03 -0.55 8.25 8.17 2fj6A8 ILE 43 HA -0.21 0.06 0.45 -0.75 4.18 3.72 2fj6A8 ILE 43 HB 0.02 0.10 0.12 -0.04 1.89 2.08 2fj6A8 ILE 43 HG12 -0.51 0.01 0.05 -0.04 1.49 1.01 2fj6A8 ILE 43 HG13 -0.13 -0.03 0.11 -0.04 1.21 1.11 2fj6A8 ILE 43 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 2fj6A8 ILE 43 HD13 0.30 -0.02 0.05 -0.04 0.88 1.17 2fj6A8 SER 44 H -0.30 0.51 -0.28 -0.55 8.46 7.84 2fj6A8 SER 44 HA -0.39 -0.04 0.38 -0.75 4.49 3.69 2fj6A8 SER 44 HB2 -0.85 -0.01 0.14 -0.04 3.95 3.19 2fj6A8 SER 44 HB3 -0.27 0.13 0.26 -0.04 3.93 4.01 2fj6A8 SER 45 H -0.11 0.47 -0.22 -0.55 8.46 8.05 2fj6A8 SER 45 HA -0.07 0.01 0.41 -0.75 4.49 4.08 2fj6A8 SER 45 HB2 -0.05 -0.03 0.06 -0.04 3.95 3.88 2fj6A8 SER 45 HB3 -0.04 0.05 0.14 -0.04 3.93 4.04 2fj6A8 TYR 46 H -0.03 0.34 -0.31 -0.55 8.29 7.74 2fj6A8 TYR 46 HA -0.16 0.03 0.37 -0.75 4.56 4.05 2fj6A8 TYR 46 HB2 -0.25 0.04 0.16 -0.04 3.06 2.96 2fj6A8 TYR 46 HB3 -0.26 0.10 0.14 -0.04 2.98 2.91 2fj6A8 TYR 46 HD2 -0.27 0.02 -0.16 -0.04 7.15 6.70 2fj6A8 TYR 46 HE2 -0.15 0.04 -0.09 -0.04 6.85 6.61 2fj6A8 LEU 47 H -0.11 0.51 -0.22 -0.55 8.37 8.00 2fj6A8 LEU 47 HA -0.19 0.04 0.47 -0.75 4.35 3.92 2fj6A8 LEU 47 HB2 -0.14 0.12 0.11 -0.04 1.64 1.68 2fj6A8 LEU 47 HB3 0.03 -0.09 -0.06 -0.04 1.64 1.48 2fj6A8 LEU 47 HG -0.29 0.27 0.06 -0.04 1.64 1.63 2fj6A8 LEU 47 HD13 -1.13 -0.03 -0.06 -0.04 0.93 -0.33 2fj6A8 LEU 47 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.71 2fj6A8 GLU 48 H -0.09 0.55 -0.04 -0.55 8.60 8.47 2fj6A8 GLU 48 HA -0.02 -0.03 0.35 -0.75 4.29 3.84 2fj6A8 GLU 48 HB2 -0.06 0.08 0.13 -0.04 2.09 2.20 2fj6A8 GLU 48 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 2fj6A8 GLU 48 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.25 2fj6A8 GLU 48 HG3 -0.05 0.19 0.07 -0.04 2.34 2.50 2fj6A8 LEU 49 H -0.13 0.42 -0.54 -0.55 8.37 7.57 2fj6A8 LEU 49 HA -0.10 -0.01 0.38 -0.75 4.35 3.87 2fj6A8 LEU 49 HB2 -0.32 0.19 0.15 -0.04 1.64 1.61 2fj6A8 LEU 49 HB3 -0.25 -0.09 0.07 -0.04 1.64 1.33 2fj6A8 LEU 49 HG -0.12 0.02 0.00 -0.04 1.64 1.50 2fj6A8 LEU 49 HD13 -0.20 -0.05 -0.25 -0.04 0.93 0.38 2fj6A8 LEU 49 HD23 -0.11 -0.02 0.03 -0.04 0.89 0.74 2fj6A8 ASN 50 H -0.06 0.42 -0.83 -0.55 8.53 7.51 2fj6A8 ASN 50 HA -0.02 0.08 0.76 -0.75 4.76 4.82 2fj6A8 ASN 50 HB2 -0.08 0.11 -0.20 -0.04 2.88 2.67 2fj6A8 ASN 50 HB3 0.19 -0.06 0.15 -0.04 2.79 3.03 2fj6A8 ASN 50 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 2fj6A8 ASN 50 HD22 -0.02 0.09 0.03 -0.04 7.74 7.80 2fj6A8 ALA 51 H -0.02 0.25 0.11 -0.55 8.40 8.20 2fj6A8 ALA 51 HA -0.11 0.06 0.41 -0.75 4.34 3.95 2fj6A8 ALA 51 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 2fj6A8 ASP 52 H -0.01 0.09 -0.53 -0.55 8.40 7.40 2fj6A8 ASP 52 HA -0.16 0.07 0.36 -0.75 4.63 4.15 2fj6A8 ASP 52 HB2 0.01 0.03 0.00 -0.04 2.71 2.70 2fj6A8 ASP 52 HB3 -0.25 0.05 0.00 -0.04 2.70 2.46 2fj6A8 TYR 53 H 0.20 0.61 -0.19 -0.55 8.29 8.37 2fj6A8 TYR 53 HA 0.07 0.14 0.67 -0.75 4.56 4.69 2fj6A8 TYR 53 HB2 0.01 0.32 0.16 -0.04 3.06 3.51 2fj6A8 TYR 53 HB3 0.11 -0.11 0.02 -0.04 2.98 2.96 2fj6A8 TYR 53 HD2 0.06 0.01 -0.00 -0.04 7.15 7.18 2fj6A8 TYR 53 HE2 -0.09 0.00 -0.10 -0.04 6.85 6.62 2fj6A8 LEU 54 H -0.05 0.25 -0.13 -0.55 8.37 7.88 2fj6A8 LEU 54 HA 0.06 0.01 0.37 -0.75 4.35 4.03 2fj6A8 LEU 54 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 2fj6A8 LEU 54 HB3 -0.26 0.16 0.19 -0.04 1.64 1.69 2fj6A8 LEU 54 HG 0.15 -0.03 -0.16 -0.04 1.64 1.56 2fj6A8 LEU 54 HD13 0.05 -0.01 0.06 -0.04 0.93 0.99 2fj6A8 LEU 54 HD23 0.10 0.01 0.01 -0.04 0.89 0.97 2fj6A8 HIS 55 H -0.39 0.43 -0.34 -0.55 8.41 7.58 2fj6A8 HIS 55 HA 0.05 0.07 0.44 -0.75 4.63 4.44 2fj6A8 HIS 55 HB2 0.03 0.11 -0.00 -0.04 3.26 3.35 2fj6A8 HIS 55 HB3 0.03 -0.02 0.15 -0.04 3.20 3.32 2fj6A8 HIS 55 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.92 2fj6A8 HIS 55 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 2fj6A8 THR 56 H 0.14 0.35 -0.97 -0.55 8.28 7.26 2fj6A8 THR 56 HA 0.15 0.10 0.75 -0.75 4.39 4.65 2fj6A8 THR 56 HB 0.31 -0.10 0.14 -0.04 4.32 4.63 2fj6A8 THR 56 HG23 0.12 0.05 -0.26 -0.04 1.22 1.10 2fj6A8 MET 57 H 0.15 0.37 0.06 -0.55 8.47 8.49 2fj6A8 MET 57 HA 0.20 0.03 0.40 -0.75 4.52 4.39 2fj6A8 MET 57 HB2 0.10 0.02 0.12 -0.04 2.15 2.36 2fj6A8 MET 57 HB3 0.11 0.18 0.21 -0.04 2.03 2.49 2fj6A8 MET 57 HG2 0.09 0.04 -0.00 -0.04 2.63 2.72 2fj6A8 MET 57 HG3 0.11 -0.00 -0.29 -0.04 2.56 2.34 2fj6A8 MET 57 HE3 0.04 0.02 0.02 -0.04 2.10 2.15 2fj6A8 ALA 58 H 0.11 0.16 -0.48 -0.55 8.40 7.64 2fj6A8 ALA 58 HA 0.07 0.08 0.37 -0.75 4.34 4.11 2fj6A8 ALA 58 HB3 0.07 0.03 0.01 -0.04 1.41 1.47 2fj6A8 THR 59 H 0.09 0.27 -0.24 -0.55 8.28 7.86 2fj6A8 THR 59 HA 0.03 0.04 0.45 -0.75 4.39 4.15 2fj6A8 THR 59 HB 0.05 0.17 0.11 -0.04 4.32 4.61 2fj6A8 THR 59 HG23 0.02 0.02 -0.28 -0.04 1.22 0.94 2fj6A8 PHE 60 H 0.08 0.56 -0.08 -0.55 8.34 8.35 2fj6A8 PHE 60 HA -0.42 0.03 0.37 -0.75 4.62 3.85 2fj6A8 PHE 60 HB2 -0.21 0.04 0.04 -0.04 3.15 2.98 2fj6A8 PHE 60 HB3 -0.05 0.10 0.17 -0.04 3.06 3.24 2fj6A8 PHE 60 HD2 -0.18 0.03 -0.03 -0.04 7.28 7.06 2fj6A8 PHE 60 HE2 -0.60 0.00 -0.06 -0.04 7.38 6.69 2fj6A8 PHE 60 HZ -0.11 -0.06 -0.07 -0.04 7.32 7.03 2fj6A8 ASP 61 H 0.09 0.63 -0.13 -0.55 8.40 8.44 2fj6A8 ASP 61 HA -0.13 -0.01 0.38 -0.75 4.63 4.11 2fj6A8 ASP 61 HB2 0.09 0.08 0.14 -0.04 2.71 2.97 2fj6A8 ASP 61 HB3 0.02 0.10 0.11 -0.04 2.70 2.89 2fj6A8 GLU 62 H -0.01 0.39 -0.28 -0.55 8.60 8.15 2fj6A8 GLU 62 HA 0.01 0.02 0.42 -0.75 4.29 3.99 2fj6A8 GLU 62 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 2fj6A8 GLU 62 HB3 0.01 0.08 0.20 -0.04 1.99 2.23 2fj6A8 GLU 62 HG2 0.02 -0.00 -0.26 -0.04 2.34 2.06 2fj6A8 GLU 62 HG3 0.02 -0.03 0.03 -0.04 2.34 2.33 2fj6A8 ALA 63 H -0.05 0.72 -0.15 -0.55 8.40 8.38 2fj6A8 ALA 63 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 2fj6A8 ALA 63 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 2fj6A8 TRP 64 H -0.07 0.71 -0.09 -0.55 7.97 7.97 2fj6A8 TRP 64 HA -0.02 -0.04 0.39 -0.75 4.62 4.21 2fj6A8 TRP 64 HB2 -0.65 0.06 0.13 -0.04 3.23 2.72 2fj6A8 TRP 64 HB3 -0.24 0.14 0.14 -0.04 3.23 3.23 2fj6A8 TRP 64 HD1 -0.08 0.06 -0.28 -0.04 7.22 6.88 2fj6A8 TRP 64 HE1 0.02 0.03 -0.01 -0.04 10.20 10.19 2fj6A8 TRP 64 HE3 -0.64 0.07 -0.03 -0.04 7.59 6.95 2fj6A8 TRP 64 HZ2 0.09 0.06 -0.01 -0.04 7.44 7.54 2fj6A8 TRP 64 HZ3 -0.05 0.01 -0.18 -0.04 7.13 6.87 2fj6A8 TRP 64 HH2 0.04 -0.10 -0.32 -0.04 7.19 6.77 2fj6A8 ASP 65 H 0.13 0.49 -0.18 -0.55 8.40 8.29 2fj6A8 ASP 65 HA 0.12 -0.02 0.36 -0.75 4.63 4.34 2fj6A8 ASP 65 HB2 0.04 0.20 0.17 -0.04 2.71 3.07 2fj6A8 ASP 65 HB3 0.02 -0.03 0.03 -0.04 2.70 2.69 2fj6A8 GLN 66 H 0.06 0.42 -0.33 -0.55 8.47 8.06 2fj6A8 GLN 66 HA 0.01 0.04 0.46 -0.75 4.36 4.12 2fj6A8 GLN 66 HB2 0.05 0.02 0.12 -0.04 2.15 2.30 2fj6A8 GLN 66 HB3 0.09 0.09 0.13 -0.04 2.02 2.29 2fj6A8 GLN 66 HG2 0.13 -0.03 -0.04 -0.04 2.40 2.42 2fj6A8 GLN 66 HG3 0.08 -0.01 -0.04 -0.04 2.39 2.38 2fj6A8 GLN 66 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.97 2fj6A8 GLN 66 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 2fj6A8 TYR 67 H 0.08 0.76 0.05 -0.55 8.29 8.63 2fj6A8 TYR 67 HA -0.64 0.02 0.37 -0.75 4.56 3.55 2fj6A8 TYR 67 HB2 -0.04 -0.01 0.07 -0.04 3.06 3.04 2fj6A8 TYR 67 HB3 -0.41 0.07 0.26 -0.04 2.98 2.85 2fj6A8 TYR 67 HD2 -1.07 0.00 -0.02 -0.04 7.15 6.02 2fj6A8 TYR 67 HE2 -0.28 0.00 -0.10 -0.04 6.85 6.43 2fj6A8 GLU 68 H -0.19 0.78 -0.00 -0.55 8.60 8.64 2fj6A8 GLU 68 HA -0.44 -0.05 0.43 -0.75 4.29 3.48 2fj6A8 GLU 68 HB2 -0.01 0.15 0.11 -0.04 2.09 2.30 2fj6A8 GLU 68 HB3 0.02 -0.02 0.02 -0.04 1.99 1.96 2fj6A8 GLU 68 HG2 -0.31 0.05 0.09 -0.04 2.34 2.13 2fj6A8 GLU 68 HG3 0.39 -0.03 -0.01 -0.04 2.34 2.64 2fj6A8 SER 69 H -0.11 0.44 -0.33 -0.55 8.46 7.92 2fj6A8 SER 69 HA -0.05 0.00 0.26 -0.75 4.49 3.96 2fj6A8 SER 69 HB2 -0.03 0.13 0.18 -0.04 3.95 4.18 2fj6A8 SER 69 HB3 -0.04 0.14 0.11 -0.04 3.93 4.09 2fj6A8 GLU 70 H -0.25 0.46 -0.42 -0.55 8.60 7.84 2fj6A8 GLU 70 HA -0.08 0.08 0.60 -0.75 4.29 4.13 2fj6A8 GLU 70 HB2 -0.41 0.07 0.11 -0.04 2.09 1.81 2fj6A8 GLU 70 HB3 -0.06 -0.07 0.07 -0.04 1.99 1.89 2fj6A8 GLU 70 HG2 -0.07 0.03 -0.01 -0.04 2.34 2.25 2fj6A8 GLU 70 HG3 -0.15 -0.06 -0.03 -0.04 2.34 2.06 2fj6A8 VAL 71 H -0.40 0.35 0.00 -0.55 8.24 7.64 2fj6A8 VAL 71 HA -0.19 0.14 0.77 -0.75 4.13 4.10 2fj6A8 VAL 71 HB -0.41 -0.06 0.17 -0.04 2.12 1.78 2fj6A8 VAL 71 HG13 -0.16 -0.02 0.03 -0.04 0.97 0.78 2fj6A8 VAL 71 HG23 -0.90 0.03 -0.05 -0.04 0.95 -0.02 2fj6A8 HIS 72 H -0.12 0.70 0.34 -0.55 8.41 8.78 2fj6A8 HIS 72 HA -0.05 -0.01 0.45 -0.75 4.63 4.26 2fj6A8 HIS 72 HB2 -0.08 -0.12 0.16 -0.04 3.26 3.18 2fj6A8 HIS 72 HB3 -0.06 0.03 -0.12 -0.04 3.20 3.01 2fj6A8 HIS 72 HD2 0.05 -0.04 0.03 -0.04 6.97 6.96 2fj6A8 HIS 72 HE1 0.02 -0.02 0.03 -0.04 7.75 7.74 2fj6A8 GLY 73 H -0.05 0.05 -1.37 -0.55 8.43 6.52 2fj6A8 GLY 73 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 2fj6A8 GLY 73 HA3 -0.02 0.07 0.22 -0.51 4.01 3.77 2fj6A8 ARG 74 H -0.02 0.01 -1.06 -0.55 8.46 6.83 2fj6A8 ARG 74 HA -0.02 0.07 0.48 -0.75 4.34 4.13 2fj6A8 ARG 74 HB2 -0.07 -0.24 -0.02 -0.04 1.90 1.53 2fj6A8 ARG 74 HB3 -0.07 0.07 0.04 -0.04 1.80 1.80 2fj6A8 ARG 74 HG2 -0.14 0.28 0.09 -0.04 1.67 1.86 2fj6A8 ARG 74 HG3 -0.14 0.05 -0.06 -0.04 1.67 1.48 2fj6A8 ARG 74 HD2 -0.19 -0.14 -0.17 -0.04 3.22 2.68 2fj6A8 ARG 74 HD3 -0.18 0.05 -0.03 -0.04 3.22 3.02 2fj6A8 LEU 75 H -0.01 0.12 0.09 -0.55 8.37 8.02 2fj6A8 LEU 75 HA 0.03 0.22 0.79 -0.75 4.35 4.63 2fj6A8 LEU 75 HB2 0.01 -0.03 0.21 -0.04 1.64 1.79 2fj6A8 LEU 75 HB3 0.02 0.11 -0.04 -0.04 1.64 1.68 2fj6A8 LEU 75 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 2fj6A8 LEU 75 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 2fj6A8 LEU 75 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 2fj6A8 GLU 76 H -0.06 0.10 -0.16 -0.55 8.60 7.95 2fj6A8 GLU 76 HA -0.12 0.18 0.62 -0.75 4.29 4.22 2fj6A8 GLU 76 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 2fj6A8 GLU 76 HB3 0.00 0.10 -0.07 -0.04 1.99 1.98 2fj6A8 GLU 76 HG2 -0.02 -0.14 -0.09 -0.04 2.34 2.06 2fj6A8 GLU 76 HG3 -0.05 0.02 0.01 -0.04 2.34 2.28 2fj6A8 HIS 77 H -0.05 0.13 -0.06 -0.55 8.41 7.89 2fj6A8 HIS 77 HA -0.17 0.04 0.40 -0.75 4.63 4.14 2fj6A8 HIS 77 HB2 -0.10 0.02 0.08 -0.04 3.26 3.22 2fj6A8 HIS 77 HB3 -0.08 -0.01 0.02 -0.04 3.20 3.09 2fj6A8 HIS 77 HD2 -0.29 0.02 0.02 -0.04 6.97 6.66 2fj6A8 HIS 77 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.61 2fj6A8 HIS 78 H -0.40 0.23 0.24 -0.55 8.41 7.94 2fj6A8 HIS 78 HA 0.15 0.11 0.70 -0.75 4.63 4.85 2fj6A8 HIS 78 HB2 0.00 0.04 -0.02 -0.04 3.26 3.24 2fj6A8 HIS 78 HB3 0.10 -0.17 -0.04 -0.04 3.20 3.05 2fj6A8 HIS 78 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.86 2fj6A8 HIS 78 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 2fj6A8 HIS 79 H 0.31 0.09 0.07 -0.55 8.41 8.33 2fj6A8 HIS 79 HA -0.10 0.19 0.71 -0.75 4.63 4.68 2fj6A8 HIS 79 HB2 -0.17 -0.09 0.18 -0.04 3.26 3.14 2fj6A8 HIS 79 HB3 -0.91 0.07 0.06 -0.04 3.20 2.37 2fj6A8 HIS 79 HD2 0.18 -0.08 -0.45 -0.04 6.97 6.58 2fj6A8 HIS 79 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2fj6A8 HIS 80 H -0.26 0.11 -0.01 -0.55 8.41 7.71 2fj6A8 HIS 80 HA 0.07 0.05 0.49 -0.75 4.63 4.49 2fj6A8 HIS 80 HB2 -0.11 0.00 0.09 -0.04 3.26 3.20 2fj6A8 HIS 80 HB3 0.01 0.19 0.06 -0.04 3.20 3.42 2fj6A8 HIS 80 HD2 -0.01 0.06 -0.07 -0.04 6.97 6.90 2fj6A8 HIS 80 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 2fj6A8 HIS 81 H 0.12 0.09 0.09 -0.55 8.41 8.17 2fj6A8 HIS 81 HA -0.02 0.24 0.79 -0.75 4.63 4.88 2fj6A8 HIS 81 HB2 -0.04 -0.00 -0.01 -0.04 3.26 3.17 2fj6A8 HIS 81 HB3 -0.02 0.06 0.15 -0.04 3.20 3.34 2fj6A8 HIS 81 HD2 0.03 -0.10 -0.07 -0.04 6.97 6.79 2fj6A8 HIS 81 HE1 0.11 0.02 0.01 -0.04 7.75 7.84 2fj6A8 HIS 82 H 0.06 -0.05 0.02 -0.55 8.41 7.91 2fj6A8 HIS 82 HA 0.01 0.14 0.24 -0.75 4.63 4.27 2fj6A8 HIS 82 HB2 0.01 0.06 0.06 -0.04 3.26 3.35 2fj6A8 HIS 82 HB3 0.01 -0.00 0.06 -0.04 3.20 3.23 2fj6A8 HIS 82 HD2 0.01 0.03 -0.01 -0.04 6.97 6.95 2fj6A8 HIS 82 HE1 0.03 0.04 0.00 -0.04 7.75 7.78